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3DMET: B00037
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| Entry |
B00037 |
| Name |
Putrescine; 1,4-Butanediamine; 1,4-Diaminobutane; Tetramethylenediamine; Butane-1,4-diamine |
| Formula |
C4H12N2 |
| Weight |
88.1 |
| Canonical SMILES |
[NH3+]CCCC[NH3+] |
| InChI |
1/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 |
| CASRN® |
110-60-1 |
| COMPOUND |
C00134 |
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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 |
90.17
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| LogP(o/w) |
-0.658
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| SlogP |
-1.7496
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| LogS |
0.67198
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| SMR |
2.47442
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| TPSA (A2) |
55.28
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| Number of rings |
0
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| Number of atoms |
20
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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 |
6
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| Number of bonds |
19
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| Single bonds |
19
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| Rotatable single bonds |
3
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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) |
109.375
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| ASA (A2) |
300.418
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| VSA (A2) |
145.198
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| Density |
0.805979
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0730929
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| Potential energy (kcal/mol) |
16.84
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| angle bend energy |
2.0894
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| electrostatic energy |
9.4652
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| non-bond energy |
12.6937
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| out-of-plane energy |
0
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| solvation energy |
-208.585
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| bond stretch-bend energy |
0.00257454
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| torsion energy |
-4.46347
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| Van del Waals energy |
3.22855
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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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