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3DMET: B00084
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| Entry |
B00084 |
| Name |
Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine |
| Formula |
C4H9N3O2 |
| Weight |
131.07 |
| Canonical SMILES |
CN(CC(=O)[OH-])C(=[NH2+])N |
| InChI |
1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h8H,2H2,1H3,(H3,5,6)/q-1/p+1 |
| CASRN® |
57-00-1 |
| COMPOUND |
C00300 |
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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 |
131.135
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| LogP(o/w) |
-0.711
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| SlogP |
-4.2581
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| LogS |
-0.03699
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| SMR |
2.87568
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| TPSA (A2) |
94.98
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| Number of rings |
0
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| Number of atoms |
18
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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 |
9
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| Number of bonds |
17
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| Single bonds |
15
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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) |
120.125
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| ASA (A2) |
300.673
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| VSA (A2) |
156.164
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| Density |
1.09165
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.146367
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| Potential energy (kcal/mol) |
-33.9815
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| angle bend energy |
10.6255
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| electrostatic energy |
-67.1186
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| non-bond energy |
-56.0259
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| out-of-plane energy |
0.0120372
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| solvation energy |
-104.678
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| bond stretch-bend energy |
-1.15505
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| torsion energy |
-0.939996
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| Van del Waals energy |
11.0927
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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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