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3DMET: B01089
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| Entry |
B01089 |
| Name |
2-Hydroxy-5-methyl-cis,cis-muconate |
| Formula |
C7H8O5 |
| Weight |
172.0372 |
| Canonical SMILES |
C/C(=C/C=C(/O)\C(=O)O)/C(=O)O |
| InChI |
1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+ |
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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 |
172.1359957
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| LogP(o/w) |
0.403
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| SlogP |
0.5438
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| LogS |
-0.28489
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| SMR |
3.97404
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| TPSA (A2) |
94.83
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
0
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| H-bond acceptor |
5
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| H-bond donor |
5
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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 |
12
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| Number of bonds |
19
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| Single bonds |
15
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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) |
148.625
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| ASA (A2) |
351.163547
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| VSA (A2) |
183.1651479
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| Density |
1.158190048
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| Diameter |
7
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| Dipole (debye) |
0.3473006796
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| Globularity |
0.06989914761
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| Potential energy (kcal/mol) |
22.65057581
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| angle bend energy |
13.35678544
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| electrostatic energy |
-18.53951187
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| non-bond energy |
-2.97294621
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| out-of-plane energy |
0.002221855075
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| solvation energy |
-16.67754163
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| bond stretch-bend energy |
0.720168559
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| torsion energy |
8.117506418
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| Van del Waals energy |
15.56656566
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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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