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3DMET: B00771
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| Entry |
B00771 |
| Name |
4-Carboxy-2-oxo-3-hexenedioate |
| Formula |
C7H6O7 |
| Weight |
202.0114 |
| Canonical SMILES |
OC(=O)C/C(=C/C(=O)C(=O)O)/C(=O)O |
| InChI |
1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1- |
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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 |
202.1179949
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| LogP(o/w) |
-0.99
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| SlogP |
-0.8742
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| LogS |
-0.30674
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| SMR |
4.06144
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| TPSA (A2) |
128.97
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
0
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| H-bond acceptor |
7
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| H-bond donor |
6
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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 |
14
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| Number of bonds |
19
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| Single bonds |
14
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| Rotatable single bonds |
5
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| Double bonds |
5
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
155.875
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| ASA (A2) |
357.0087159
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| VSA (A2) |
189.2064578
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| Density |
1.296667169
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| Diameter |
7
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| Dipole (debye) |
0.4846774218
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| Globularity |
0.1022985482
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| Potential energy (kcal/mol) |
19.5594866
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| angle bend energy |
18.26126568
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| electrostatic energy |
-23.28107602
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| non-bond energy |
-7.076294605
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| out-of-plane energy |
0.03199308876
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| solvation energy |
-24.25468207
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| bond stretch-bend energy |
-0.05208962042
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| torsion energy |
5.684672236
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| Van del Waals energy |
16.20478141
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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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