 |
3DMET: B00251
|
 |
|
|
|
| |
| Entry |
B00251 |
| Name |
3-Carboxy-cis,cis-muconate; beta-Carboxy-cis,cis-muconate; cis,cis-Butadiene-1,2,4-tricarboxylate |
| Formula |
C7H6O6 |
| Weight |
186.016 |
| Canonical SMILES |
[OH-]C(=O)/C=C\C(=C/C(=O)[OH-])\C(=O)[OH-] |
| InChI |
1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3,8,10,12H/q-3/b2-1-,4-3+ |
| CASRN® |
1116-26-3 |
| COMPOUND |
C01163 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-3
|
| Weight |
183.095
|
| LogP(o/w) |
0.374
|
| SlogP |
-4.2813
|
| LogS |
-1.38064
|
| SMR |
3.2244
|
| TPSA (A2) |
120.39
|
| Number of rings |
0
|
| Number of atoms |
16
|
| Chiral atoms |
0
|
| H-bond acceptor |
0
|
| H-bond donor |
0
|
| Acidic atoms |
6
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
13
|
| Number of bonds |
15
|
| Single bonds |
10
|
| Rotatable single bonds |
4
|
| Double bonds |
5
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
149.25
|
| ASA (A2) |
347.858
|
| VSA (A2) |
182.723
|
| Density |
1.24703
|
| Diameter |
7
|
| Dipole (debye) |
0
|
| Globularity |
0.219536
|
| Potential energy (kcal/mol) |
-10.2817
|
| angle bend energy |
22.1972
|
| electrostatic energy |
-73.7419
|
| non-bond energy |
-53.6571
|
| out-of-plane energy |
0.00314566
|
| solvation energy |
-552.306
|
| bond stretch-bend energy |
-3.40268
|
| torsion energy |
7.05245
|
| Van del Waals energy |
20.0848
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|