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3DMET: B01093
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| Entry |
B01093 |
| Name |
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid |
| Formula |
C13H10O4 |
| Weight |
230.0579 |
| Canonical SMILES |
OC(=O)/C(=C/C=C\1/Cc2ccccc2C1=O)/O |
| InChI |
1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/b9-5-,11-6- |
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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 |
230.2189942
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| LogP(o/w) |
2.021
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| SlogP |
1.87827
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| LogS |
-2.56481
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| SMR |
6.09071
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| TPSA (A2) |
74.6
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| Number of rings |
2
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| Number of atoms |
27
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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 |
6
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| Heavy atoms |
17
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| Number of bonds |
28
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| Single bonds |
18
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| Rotatable single bonds |
2
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
212.875
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| ASA (A2) |
435.2242939
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| VSA (A2) |
240.5436846
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| Density |
1.081475018
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| Diameter |
9
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| Dipole (debye) |
1.123105656
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| Globularity |
0.004544683173
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| Potential energy (kcal/mol) |
48.80695332
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| angle bend energy |
20.77672205
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| electrostatic energy |
-0.8581637649
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| non-bond energy |
21.77834077
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| out-of-plane energy |
0
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| solvation energy |
-21.4883711
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| bond stretch-bend energy |
0.2219751283
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| torsion energy |
0.5977749301
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| Van del Waals energy |
22.63650453
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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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