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3DMET: B00010
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| Entry |
B00010 |
| Name |
Oxaloacetate; Oxalacetic acid; Oxaloacetic acid; 2-Oxobutanedioic acid; Oxosuccinic acid; keto-Oxaloacetate |
| Formula |
C4H4O5 |
| Weight |
132.006 |
| Canonical SMILES |
[OH-]C(=O)CC(=O)C(=O)[OH-] |
| InChI |
1/C4H4O5/c5-2(4(8)9)1-3(6)7/h6,8H,1H2/q-2 |
| CASRN® |
328-42-7 |
| COMPOUND |
C00036 |
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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) |
-0.815
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| SlogP |
-3.5546
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| LogS |
-0.31639
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| SMR |
1.9638
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| TPSA (A2) |
97.33
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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 |
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 |
9
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| Number of bonds |
10
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| Single bonds |
7
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| Rotatable single bonds |
3
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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) |
98.5
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| ASA (A2) |
275.898
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| VSA (A2) |
130.565
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| Density |
1.34082
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0244378
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| Potential energy (kcal/mol) |
4.86972
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| angle bend energy |
14.4734
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| electrostatic energy |
-23.5487
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| non-bond energy |
-17.3207
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| out-of-plane energy |
0
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| solvation energy |
-293.156
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| bond stretch-bend energy |
-2.93774
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| torsion energy |
-0.351721
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| Van del Waals energy |
6.22802
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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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