3DMET: B00037

Universal description

 
Entry B00037
Name putrescine; 1,4-butanediamine; 1,4-diaminobutane; tetramethylenediamine; butane-1,4-diamine
Formula C4H12N2
Weight 88.1522
Canonical SMILES NCCCCN
InChI 1/C4H12N2/c5-3-1-2-4-6/h1-6H2
KEGG C00134
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 88.154
LogP(o/w) -0.658
SlogP -0.316
LogS 0.6232
SMR 2.73428
TPSA (A2) 52.04
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 17
   Single bonds 17
   Rotatable single bonds 3
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 106
ASA (A2) 290.835
VSA (A2) 139.872
Density 0.831641
Diameter 5
Dipole (debye) 0.634051
Globularity 0.0807438
Potential energy (kcal/mol) -8.27157
   angle bend energy 0.511677
   electrostatic energy -0.362088
   non-bond energy 4.48911
   out-of-plane energy 0
   solvation energy -10.3338
   bond stretch-bend energy -0.0308075
   torsion energy -13.7002
   Van del Waals energy 4.8512