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3DMET: B00088
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| Entry |
B00088 |
| Name |
2-Oxoadipate; 2-Oxoadipic acid |
| Formula |
C6H8O5 |
| Weight |
160.037 |
| Canonical SMILES |
[OH-]C(=O)CCCC(=O)C(=O)[OH-] |
| InChI |
1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h8,10H,1-3H2/q-2 |
| CASRN® |
3184-35-8 |
| COMPOUND |
C00322 |
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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 |
158.109
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| LogP(o/w) |
-0.285
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| SlogP |
-2.7744
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| LogS |
-0.40008
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| SMR |
2.8872
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| TPSA (A2) |
97.33
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| Number of rings |
0
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| Number of atoms |
17
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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 |
11
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| Number of bonds |
16
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| Single bonds |
13
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| Rotatable single bonds |
5
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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) |
136.125
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| ASA (A2) |
340.352
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| VSA (A2) |
172.101
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| Density |
1.17631
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.0315857
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| Potential energy (kcal/mol) |
5.21113
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| angle bend energy |
14.8965
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| electrostatic energy |
-23.4584
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| non-bond energy |
-15.9523
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| out-of-plane energy |
0
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| solvation energy |
-318.579
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| bond stretch-bend energy |
-2.47605
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| torsion energy |
-3.26842
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| Van del Waals energy |
7.50609
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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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