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3DMET: B00214
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| Entry |
B00214 |
| Name |
1,3-Diaminopropane; Trimethylenediamine; 1,3-Propanediamine; Propane-1,3-diamine |
| Formula |
C3H10N2 |
| Weight |
74.0844 |
| Canonical SMILES |
[NH3+]CCC[NH3+] |
| InChI |
1/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 |
| CASRN® |
109-76-2 |
| COMPOUND |
C00986 |
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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 |
2
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| Weight |
76.143
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| LogP(o/w) |
-1.1
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| SlogP |
-2.1397
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| LogS |
0.87375
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| SMR |
2.01272
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| TPSA (A2) |
55.28
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| Number of rings |
0
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| Number of atoms |
17
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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 |
0
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| Basic atoms |
2
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| Aromatic atoms |
0
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| Heavy atoms |
5
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| Number of bonds |
16
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| Single bonds |
16
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| Rotatable single bonds |
2
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
91.5
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| ASA (A2) |
265.879
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| VSA (A2) |
123.537
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| Density |
0.810131
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.0937284
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| Potential energy (kcal/mol) |
17.7233
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| angle bend energy |
1.90291
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| electrostatic energy |
10.3013
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| non-bond energy |
12.591
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| out-of-plane energy |
0
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| solvation energy |
-223.915
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| bond stretch-bend energy |
0.064886
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| torsion energy |
-2.81457
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| Van del Waals energy |
2.28978
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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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