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3DMET: B00113
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| Entry |
B00113 |
| Name |
N-Carbamoylputrescine |
| Formula |
C5H13N3O |
| Weight |
131.106 |
| Canonical SMILES |
NC(=O)NCCCC[NH3+] |
| InChI |
1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 |
| CASRN® |
6851-51-0 |
| COMPOUND |
C00436 |
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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 |
132.187
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| LogP(o/w) |
-1.201
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| SlogP |
-1.3232
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| LogS |
0.21917
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| SMR |
3.45752
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| TPSA (A2) |
82.76
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| Number of rings |
0
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| Number of atoms |
23
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
9
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| Number of bonds |
22
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| Single bonds |
21
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| Rotatable single bonds |
4
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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) |
138.125
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| ASA (A2) |
353.376
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| VSA (A2) |
179.784
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| Density |
0.949712
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.035334
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| Potential energy (kcal/mol) |
-26.9433
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| angle bend energy |
4.7358
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| electrostatic energy |
-39.8247
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| non-bond energy |
-34.1911
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| out-of-plane energy |
0.00014161
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| solvation energy |
-93.3862
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| bond stretch-bend energy |
-0.209023
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| torsion energy |
-2.54159
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| Van del Waals energy |
5.63357
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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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