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3DMET: B04710
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| Entry |
B04710 |
| Name |
4,5-Bisphenol-o-quinone; BPAquinone |
| Formula |
C15H14O3 |
| Weight |
242.094 |
| Canonical SMILES |
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| InChI |
1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1 |
| CASRN® |
163405-36-5 |
| COMPOUND |
C13628 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
221.209
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| LogP(o/w) |
-2.985
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| SlogP |
-3.0776
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| LogS |
0.86748
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| SMR |
4.75839
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| TPSA (A2) |
119.25
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| Number of rings |
1
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| Number of atoms |
30
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| Chiral atoms |
5
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| H-bond acceptor |
6
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
15
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| Number of bonds |
30
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| Single bonds |
29
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
192.875
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| ASA (A2) |
413.407
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| VSA (A2) |
235.42
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| Density |
1.1469
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.198297
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| Potential energy (kcal/mol) |
55.1637
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| angle bend energy |
11.0005
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| electrostatic energy |
12.0883
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| non-bond energy |
26.9161
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| out-of-plane energy |
0.000539078
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| solvation energy |
-31.1532
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| bond stretch-bend energy |
0.922876
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| torsion energy |
10.7692
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| Van del Waals energy |
14.8278
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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