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3DMET: B01097
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| Entry |
B01097 |
| Name |
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid |
| Formula |
C13H10O4 |
| Weight |
230.0579 |
| Canonical SMILES |
OC(=O)/C(=C\C=C\1/C(=O)Cc2ccccc12)/O |
| InChI |
1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/b10-5-,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 |
1.72167
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| LogS |
-2.56481
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| SMR |
6.14776
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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) |
211.75
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| ASA (A2) |
436.7056976
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| VSA (A2) |
239.4066503
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| Density |
1.087220753
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| Diameter |
9
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| Dipole (debye) |
0.7059953136
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| Globularity |
0.02929356001
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| Potential energy (kcal/mol) |
58.06126194
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| angle bend energy |
24.64096981
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| electrostatic energy |
0.0221573234
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| non-bond energy |
23.84981164
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| out-of-plane energy |
0.003768920957
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| solvation energy |
-18.45179851
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| bond stretch-bend energy |
-0.1884064304
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| torsion energy |
4.292758996
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| Van del Waals energy |
23.82765432
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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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