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3DMET: B00059
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| Entry |
B00059 |
| Name |
Oxalate; Oxalic acid; Ethanedioic acid |
| Formula |
C2H2O4 |
| Weight |
89.9953 |
| Canonical SMILES |
[OH-]C(=O)C(=O)[OH-] |
| InChI |
1/C2H2O4/c3-1(4)2(5)6/h3,5H/q-2 |
| CASRN® |
144-62-7 |
| COMPOUND |
C00209 |
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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 |
88.018
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| LogP(o/w) |
-0.458
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| SlogP |
-3.5138
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| LogS |
-0.10312
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| SMR |
1.0014
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| TPSA (A2) |
80.26
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| Number of rings |
0
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| Number of atoms |
6
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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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 |
6
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| Number of bonds |
5
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| Single bonds |
3
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| Rotatable single bonds |
1
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
63.125
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| ASA (A2) |
216.471
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| VSA (A2) |
89.5484
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| Density |
1.42628
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
110.642
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| angle bend energy |
26.0545
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| electrostatic energy |
71.4148
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| non-bond energy |
72.9862
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| out-of-plane energy |
0
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| solvation energy |
-332.942
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| bond stretch-bend energy |
-0.134348
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| torsion energy |
-1.33227e-15
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| Van del Waals energy |
1.5714
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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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