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3DMET: B00680
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| Entry |
B00680 |
| Name |
3-Methyl-cis,cis-hexadienedioate; 3-Methyl-cis,cis-muconate |
| Formula |
C7H8O4 |
| Weight |
156.0423 |
| Canonical SMILES |
C/C(=C/C(=O)O)/C=C\C(=O)O |
| InChI |
1/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4- |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
156.1369961
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| LogP(o/w) |
0.632
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| SlogP |
0.6581
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| LogS |
-0.92426
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| SMR |
3.81686
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
19
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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| Acidic atoms |
0
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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 |
18
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| Single bonds |
14
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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) |
141.5
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| ASA (A2) |
335.7931102
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| VSA (A2) |
174.3644772
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| Density |
1.10344167
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| Diameter |
7
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| Dipole (debye) |
0.7451636985
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| Globularity |
0.3091508853
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| Potential energy (kcal/mol) |
12.7885751
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| angle bend energy |
12.72569769
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| electrostatic energy |
-29.14873789
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| non-bond energy |
-14.71967277
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| out-of-plane energy |
0.0006493306553
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| solvation energy |
-15.26620083
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| bond stretch-bend energy |
0.2547975259
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| torsion energy |
11.99334937
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| Van del Waals energy |
14.42906512
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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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| judged as |
Completely same chiraliry
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