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3DMET: B00834
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| Entry |
B00834 |
| Name |
3-Aminopropiononitrile; beta-Aminopropionitrile |
| Formula |
C3H6N2 |
| Weight |
70.0531 |
| Canonical SMILES |
[NH3+]CCC#N |
| InChI |
1/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 |
| CASRN® |
151-18-8 |
| COMPOUND |
C05670 |
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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 |
71.103
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| LogP(o/w) |
-1.05
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| SlogP |
-0.858016
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| LogS |
0.4832
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| SMR |
1.79851
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| TPSA (A2) |
51.43
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| Number of rings |
0
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| Number of atoms |
12
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
0
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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 |
5
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| Number of bonds |
11
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| Single bonds |
10
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| Rotatable single bonds |
1
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| Double bonds |
0
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| Triple bonds |
1
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| Aromatic bonds |
0
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| Volume (A3) |
80.5
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| ASA (A2) |
241.143
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| VSA (A2) |
107.35
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| Density |
0.870745
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.130537
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| Potential energy (kcal/mol) |
4.23984
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| angle bend energy |
1.14863
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| electrostatic energy |
-0.315104
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| non-bond energy |
1.47113
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| out-of-plane energy |
0
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| solvation energy |
-97.8343
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| bond stretch-bend energy |
0.0382903
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| torsion energy |
-1.41834
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| Van del Waals energy |
1.78624
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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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