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3DMET: B00228
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| Entry |
B00228 |
| Name |
N-Carbamoylsarcosine |
| Formula |
C4H8N2O3 |
| Weight |
132.053 |
| Canonical SMILES |
CN(CC(=O)[OH-])C(=O)N |
| InChI |
1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h7H,2H2,1H3,(H2,5,9)/q-1 |
| COMPOUND |
C01043 |
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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 |
-1
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| Weight |
131.111
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| LogP(o/w) |
-1.346
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| SlogP |
-2.2532
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| LogS |
0.13938
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| SMR |
2.72204
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| TPSA (A2) |
86.46
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| Number of rings |
0
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
9
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| Number of bonds |
15
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| Single bonds |
13
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| Rotatable single bonds |
3
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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) |
116.375
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| ASA (A2) |
294.429
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| VSA (A2) |
150.349
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| Density |
1.13529
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.15749
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| Potential energy (kcal/mol) |
-16.6318
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| angle bend energy |
12.0296
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| electrostatic energy |
-45.5945
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| non-bond energy |
-35.8726
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| out-of-plane energy |
0.19478
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| solvation energy |
-126.568
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| bond stretch-bend energy |
-1.48891
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| torsion energy |
1.94839
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| Van del Waals energy |
9.72194
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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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