3DMET: B00334

Universal description

 
Entry B00334
Name Cadaverine; 1,5-Pentanediamine; 1,5-Diaminopentane; Pentamethylenediamine
Formula C5H14N2
Weight 102.116
Canonical SMILES [NH3+]CCCCC[NH3+]
InChI 1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2
CASRN® 462-94-2
COMPOUND C01672
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 2
Weight 104.197
LogP(o/w) -0.216
SlogP -1.3595
LogS 0.47021
SMR 2.93612
TPSA (A2) 55.28
Number of rings 0
Number of atoms 23
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 2
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 22
   Single bonds 22
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 126.625
ASA (A2) 329.284
VSA (A2) 164.864
Density 0.806958
Diameter 6
Dipole (debye) 0
Globularity 0.0585168
Potential energy (kcal/mol) 13.6302
   angle bend energy 2.23843
   electrostatic energy 6.2427
   non-bond energy 10.3884
   out-of-plane energy 0
   solvation energy -191.201
   bond stretch-bend energy -0.0398681
   torsion energy -6.11574
   Van del Waals energy 4.14575

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry