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3DMET: B00920
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| Entry |
B00920 |
| Name |
trans-O-Hydroxybenzylidenepyruvate |
| Formula |
C10H8O4 |
| Weight |
192.0423 |
| Canonical SMILES |
OC(=O)C(=O)/C=C/c1ccccc1O |
| InChI |
1/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+ |
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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 |
192.1699952
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| LogP(o/w) |
1.472
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| SlogP |
1.0591
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| LogS |
-1.8295
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| SMR |
4.97836
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| TPSA (A2) |
74.6
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| Number of rings |
1
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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 |
3
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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 |
14
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| Number of bonds |
22
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| Single bonds |
13
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| Rotatable single bonds |
3
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
174.375
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| ASA (A2) |
388.4791332
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| VSA (A2) |
205.4331365
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| Density |
1.102050152
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| Diameter |
8
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| Dipole (debye) |
0.6734135331
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| Globularity |
0
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| Potential energy (kcal/mol) |
49.41507295
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| angle bend energy |
12.88589588
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| electrostatic energy |
6.599638947
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| non-bond energy |
29.79591975
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| out-of-plane energy |
0
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| solvation energy |
-17.21320958
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| bond stretch-bend energy |
1.044422014
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| torsion energy |
1.231999935
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| Van del Waals energy |
23.19628081
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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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