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3DMET: B01059
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| Entry |
B01059 |
| Name |
3-Vinylcatechol |
| Formula |
C8H8O2 |
| Weight |
136.0524 |
| Canonical SMILES |
Oc1cccc(C=C)c1O |
| InChI |
1/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2 |
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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 |
136.1499966
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| LogP(o/w) |
2.12
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| SlogP |
1.7408
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| LogS |
-1.44422
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| SMR |
3.98626
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| TPSA (A2) |
40.46
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| Number of rings |
1
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| Number of atoms |
18
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
10
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| Number of bonds |
18
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| Single bonds |
11
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
138.25
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| ASA (A2) |
317.4215835
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| VSA (A2) |
163.423223
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| Density |
0.9848101031
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| Diameter |
5
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| Dipole (debye) |
0.7388183123
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| Globularity |
0
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| Potential energy (kcal/mol) |
28.42451108
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| angle bend energy |
4.826680753
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| electrostatic energy |
-1.597195964
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| non-bond energy |
17.79165616
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| out-of-plane energy |
0
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| solvation energy |
-10.91119914
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| bond stretch-bend energy |
1.651297017
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| torsion energy |
0.07800006866
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| Van del Waals energy |
19.38885212
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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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