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3DMET: B01190
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| Entry |
B01190 |
| Name |
Sarcosine; N-Methylglycine |
| Formula |
C3H7NO2 |
| Weight |
89.0477 |
| Canonical SMILES |
C[NH2+]CC(=O)[OH-] |
| InChI |
1/C3H7NO2/c1-4-2-3(5)6/h4-5H,2H2,1H3/q-1/p+1 |
| CASRN® |
107-97-1 |
| COMPOUND |
C00213 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
89.094
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| LogP(o/w) |
-0.475
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| SlogP |
-3.0705
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| LogS |
0.41062
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| SMR |
1.77234
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| TPSA (A2) |
56.74
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| Number of rings |
0
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| Number of atoms |
13
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
2
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
6
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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) |
87.125
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| ASA (A2) |
258.517
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| VSA (A2) |
117.896
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| Density |
1.0226
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.0691679
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| Potential energy (kcal/mol) |
-14.231
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| angle bend energy |
6.53023
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| electrostatic energy |
-28.9886
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| non-bond energy |
-26.1166
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| out-of-plane energy |
0.00796054
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| solvation energy |
-85.8994
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| bond stretch-bend energy |
-1.53599
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| torsion energy |
0.0819955
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| Van del Waals energy |
2.87196
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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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| status |
Completely same chiraliry
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