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3DMET: B00139
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| Entry |
B00139 |
| Name |
Guanidinoacetate; Guanidinoacetic acid; Glycocyamine; N-Amidinoglycine; Guanidoacetic acid |
| Formula |
C3H7N3O2 |
| Weight |
117.054 |
| Canonical SMILES |
NC(=[NH+]CC(=O)[OH-])N |
| InChI |
1/C3H7N3O2/c4-3(5)6-1-2(7)8/h7H,1H2,(H4,4,5,6)/q-1/p+1 |
| CASRN® |
352-97-6 |
| COMPOUND |
C00581 |
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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 |
117.108
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| LogP(o/w) |
-0.631
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| SlogP |
-4.9097
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| LogS |
-0.14298
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| SMR |
2.42185
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| TPSA (A2) |
106.14
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| Number of rings |
0
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| Number of atoms |
15
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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 |
3
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| Aromatic atoms |
0
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| Heavy atoms |
8
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| Number of bonds |
14
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| Single bonds |
12
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| Rotatable single bonds |
2
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
100
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| ASA (A2) |
283.959
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| VSA (A2) |
136.852
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| Density |
1.17108
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0215332
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| Potential energy (kcal/mol) |
-51.3866
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| angle bend energy |
6.09954
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| electrostatic energy |
-74.3101
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| non-bond energy |
-68.3158
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| out-of-plane energy |
0
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| solvation energy |
-106.999
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| bond stretch-bend energy |
-1.49393
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| torsion energy |
-1.94917
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| Van del Waals energy |
5.99421
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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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