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3DMET: B01074
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| Entry |
B01074 |
| Name |
2-Hydroxy-6-oxo-octa-2,4-dienoate |
| Formula |
C8H10O4 |
| Weight |
170.0579 |
| Canonical SMILES |
CCC(=O)/C=C\C=C(\O)/C(=O)O |
| InChI |
1/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/b4-3-,7-5+ |
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2D and 3D structures/descriptors
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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 |
170.1639958
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| LogP(o/w) |
1.01
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| SlogP |
1.0482
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| LogS |
-0.81258
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| SMR |
4.27856
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
22
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
12
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| Number of bonds |
21
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| Single bonds |
17
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| Rotatable single bonds |
4
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
162
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| ASA (A2) |
375.6199838
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| VSA (A2) |
197.6149425
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| Density |
1.050395037
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| Diameter |
8
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| Dipole (debye) |
0.6599658931
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| Globularity |
0.06056932322
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| Potential energy (kcal/mol) |
28.71010147
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| angle bend energy |
11.16335283
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| electrostatic energy |
-4.140193983
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| non-bond energy |
10.65735204
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| out-of-plane energy |
0.001917437087
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| solvation energy |
-16.54092462
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| bond stretch-bend energy |
0.6516614862
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| torsion energy |
3.20512244
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| Van del Waals energy |
14.79754602
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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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| judged as |
Completely same chiraliry
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