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3DMET: B00448
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| Entry |
B00448 |
| Name |
cis,cis-Muconate; cis,cis-Hexadienedioate; cis,cis-2,4-Hexadienedioic acid |
| Formula |
C6H6O4 |
| Weight |
142.027 |
| Canonical SMILES |
[OH-]C(=O)/C=C\C=C/C(=O)[OH-] |
| InChI |
1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4,7,9H/q-2/b3-1-,4-2- |
| CASRN® |
505-70-4 |
| COMPOUND |
C02480 |
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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 |
140.094
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| LogP(o/w) |
0.83
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| SlogP |
-2.4014
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| LogS |
-1.11476
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| SMR |
2.8294
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| TPSA (A2) |
80.26
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| Number of rings |
0
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| Number of atoms |
14
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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 |
10
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| Number of bonds |
13
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| Single bonds |
9
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| Rotatable single bonds |
3
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
124.125
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| ASA (A2) |
315.168
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| VSA (A2) |
157.099
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| Density |
1.14489
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.0460966
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| Potential energy (kcal/mol) |
-46.9802
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| angle bend energy |
17.6874
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| electrostatic energy |
-88.4066
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| non-bond energy |
-77.545
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| out-of-plane energy |
0.00372801
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| solvation energy |
-270.413
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| bond stretch-bend energy |
-2.41147
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| torsion energy |
3.27811
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| Van del Waals energy |
10.8617
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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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