 |
3DMET: B00407
|
 |
|
|
|
| |
| Entry |
B00407 |
| Name |
2-Maleylacetate; 4-Oxohex-2-enedioate; Maleylacetate |
| Formula |
C6H6O5 |
| Weight |
158.021 |
| Canonical SMILES |
[OH-]C(=O)CC(=O)/C=C\C(=O)[OH-] |
| InChI |
1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2,8,10H,3H2/q-2/b2-1- |
| CASRN® |
24740-88-3 |
| COMPOUND |
C02222 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-2
|
| Weight |
156.093
|
| LogP(o/w) |
-0.171
|
| SlogP |
-2.9984
|
| LogS |
-0.82221
|
| SMR |
2.8778
|
| TPSA (A2) |
97.33
|
| Number of rings |
0
|
| Number of atoms |
15
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
4
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
11
|
| Number of bonds |
14
|
| Single bonds |
10
|
| Rotatable single bonds |
4
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
129.875
|
| ASA (A2) |
323.406
|
| VSA (A2) |
165.426
|
| Density |
1.21739
|
| Diameter |
7
|
| Dipole (debye) |
0
|
| Globularity |
0.0607256
|
| Potential energy (kcal/mol) |
-27.1218
|
| angle bend energy |
17.2487
|
| electrostatic energy |
-65.0026
|
| non-bond energy |
-56.8571
|
| out-of-plane energy |
0.069687
|
| solvation energy |
-307.522
|
| bond stretch-bend energy |
-2.39995
|
| torsion energy |
3.98103
|
| Van del Waals energy |
8.14548
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|