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3DMET: B00660
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| Entry |
B00660 |
| Name |
2-Hydroxyethylenedicarboxylate; enol-Oxaloacetate; enol-Oxaloacetic acid; 2-Hydroxybut-2-enedioic acid |
| Formula |
C4H4O5 |
| Weight |
132.006 |
| Canonical SMILES |
O/C(=C\C(=O)[OH-])/C(=O)[OH-] |
| InChI |
1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5-6,8H/q-2/b2-1- |
| COMPOUND |
C03981 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-2
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| Weight |
130.055
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| LogP(o/w) |
-0.043
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| SlogP |
-3.0719
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| LogS |
-0.28302
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| SMR |
2.07258
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| TPSA (A2) |
100.49
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| Number of rings |
0
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| Number of atoms |
11
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
4
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
9
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| Number of bonds |
10
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| Single bonds |
7
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| Rotatable single bonds |
2
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
99.625
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| ASA (A2) |
276.44
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| VSA (A2) |
131.94
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| Density |
1.32568
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
-29.5197
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| angle bend energy |
15.9941
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| electrostatic energy |
-63.0086
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| non-bond energy |
-54.6419
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| out-of-plane energy |
0
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| solvation energy |
-291.415
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| bond stretch-bend energy |
-2.78052
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| torsion energy |
-5.94478e-08
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| Van del Waals energy |
8.36667
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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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| status |
Completely same chiraliry
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