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3DMET: B01136
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| Entry |
B01136 |
| Name |
Glycine; Aminoacetic acid; Gly |
| Formula |
C2H5NO2 |
| Weight |
75.032 |
| Canonical SMILES |
*[NH+](*)C(*)(*)C(=O)[OH-] |
| InChI |
1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9-/m0/s1 |
| CASRN® |
56-40-6 |
| COMPOUND |
C00037 |
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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 |
75.067
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| LogP(o/w) |
-1
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| SlogP |
-3.0218
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| LogS |
1.83706
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| SMR |
1.27621
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| TPSA (A2) |
67.77
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| Number of rings |
0
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| Number of atoms |
10
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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 |
5
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| Number of bonds |
9
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| Single bonds |
8
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| Rotatable single bonds |
1
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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) |
68.75
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| ASA (A2) |
220.237
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| VSA (A2) |
96.4534
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| Density |
1.03329
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.0755732
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| Potential energy (kcal/mol) |
9.26662
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| angle bend energy |
5.09245
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| electrostatic energy |
-29.3405
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| non-bond energy |
-28.3647
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| out-of-plane energy |
0.0109995
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| solvation energy |
-80.3803
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| bond stretch-bend energy |
-1.48396
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| torsion energy |
3.23569
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| Van del Waals energy |
0.975825
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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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