3DMET: B00334

Universal description

 
Entry B00334
Name cadaverine; 1,5-pentanediamine; 1,5-diaminopentane; pentamethylenediamine
Formula C5H14N2
Weight 102.179
Canonical SMILES NCCCCCN
InChI 1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
KEGG C01672
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 102.181
LogP(o/w) -0.216
SlogP 0.0741
LogS 0.42143
SMR 3.19598
TPSA (A2) 52.04
Number of rings 0
Number of atoms 21
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 20
   Single bonds 20
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 124.875
ASA (A2) 319.546
VSA (A2) 157.637
Density 0.818266
Diameter 6
Dipole (debye) 0.45675
Globularity 0.0610681
Potential energy (kcal/mol) -8.38212
   angle bend energy 0.684437
   electrostatic energy -0.267584
   non-bond energy 5.73753
   out-of-plane energy 0
   solvation energy -7.3814
   bond stretch-bend energy -0.0417548
   torsion energy -15.3696
   Van del Waals energy 6.00511