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3DMET: B01024
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| Entry |
B01024 |
| Name |
3-Sulfomuconate |
| Formula |
C6H6O7S |
| Weight |
221.9834 |
| Canonical SMILES |
OC(=O)/C=C\C(=C/C(=O)O)\S(=O)(=O)O |
| InChI |
1/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/b2-1-,4-3+ |
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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 |
222.1729971
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| LogP(o/w) |
-0.436
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| SlogP |
-1.0822
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| LogS |
-0.67996
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| SMR |
4.36332
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| TPSA (A2) |
128.97
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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 |
7
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| H-bond donor |
7
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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 |
14
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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) |
158.625
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| ASA (A2) |
363.2410555
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| VSA (A2) |
197.4214125
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| Density |
1.400617792
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| Diameter |
7
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| Dipole (debye) |
0.5936497173
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| Globularity |
0.253296453
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| Potential energy (kcal/mol) |
4.215082638
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| angle bend energy |
12.76755517
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| electrostatic energy |
-51.80112152
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| non-bond energy |
-36.62321807
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| out-of-plane energy |
0.002258689395
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| solvation energy |
-25.21404582
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| bond stretch-bend energy |
0.9231504213
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| torsion energy |
15.11896244
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| Van del Waals energy |
15.17790346
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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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