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3DMET: B01090
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| Entry |
B01090 |
| Name |
2-Oxo-5-methyl-cis-muconate |
| Formula |
C7H8O5 |
| Weight |
172.0372 |
| Canonical SMILES |
CC(/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/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2- |
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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) |
-0.043
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| SlogP |
-0.083
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| LogS |
-0.50308
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| SMR |
3.85826
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| TPSA (A2) |
91.67
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
1
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| H-bond acceptor |
5
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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 |
12
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| Number of bonds |
19
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| Single bonds |
15
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| Rotatable single bonds |
4
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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) |
146.75
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| ASA (A2) |
349.256817
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| VSA (A2) |
186.074589
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| Density |
1.172988047
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| Diameter |
7
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| Dipole (debye) |
0.6028996327
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| Globularity |
0.1532552483
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| Potential energy (kcal/mol) |
34.47216219
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| angle bend energy |
11.75251038
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| electrostatic energy |
5.489294958
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| non-bond energy |
15.13716787
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| out-of-plane energy |
0.006045746812
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| solvation energy |
-18.70040315
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| bond stretch-bend energy |
-0.2068680953
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| torsion energy |
5.266159145
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| Van del Waals energy |
9.647872917
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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 |
Undefined chiral atoms
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