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3DMET: B05120
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| Entry |
B05120 |
| Name |
3-Mercaptolactate |
| Formula |
C3H5O3S |
| Weight |
120.9959 |
| Canonical SMILES |
OC(CS)C(=O)[O-] |
| InChI |
1/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1 |
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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 |
122.1439997
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| LogP(o/w) |
-0.327
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| SlogP |
-0.6383
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| LogS |
-0.3723
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| SMR |
2.74966
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| TPSA (A2) |
96.33
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| Number of rings |
0
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| Number of atoms |
13
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| Chiral atoms |
1
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| H-bond acceptor |
3
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| H-bond donor |
3
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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 |
7
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| Number of bonds |
12
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| Single bonds |
11
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
99
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| ASA (A2) |
274.1663735
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| VSA (A2) |
129.5978786
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| Density |
1.233777776
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| Diameter |
4
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| Dipole (debye) |
0.6964578635
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| Globularity |
0.1668716029
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| Potential energy (kcal/mol) |
84.10814865
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| angle bend energy |
4.543452664
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| electrostatic energy |
3.539106558
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| non-bond energy |
7.918406324
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| out-of-plane energy |
0.02418109651
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| solvation energy |
-16.13265698
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| bond stretch-bend energy |
-1.528369491
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| torsion energy |
4.528745741
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| Van del Waals energy |
4.379299766
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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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