3DMET: B00037

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 2
Weight 90.17
LogP(o/w) -0.658
SlogP -1.7496
LogS 0.67198
SMR 2.47442
TPSA (A2) 55.28
Number of rings 0
Number of atoms 20
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 2
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 19
   Single bonds 19
   Rotatable single bonds 3
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 109.375
ASA (A2) 300.418
VSA (A2) 145.198
Density 0.805979
Diameter 5
Dipole (debye) 0
Globularity 0.0730929
Potential energy (kcal/mol) 16.84
   angle bend energy 2.0894
   electrostatic energy 9.4652
   non-bond energy 12.6937
   out-of-plane energy 0
   solvation energy -208.585
   bond stretch-bend energy 0.00257454
   torsion energy -4.46347
   Van del Waals energy 3.22855

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry