3DMET: B00834

Universal description

 
Entry B00834
Name 3-aminopropiononitrile; β-aminopropionitrile
Formula C3H6N2
Weight 70.0938
Canonical SMILES NCCC#N
InChI 1/C3H6N2/c4-2-1-3-5/h1-2,4H2
KEGG C05670
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 70.095
LogP(o/w) -1.05
SlogP -0.141216
LogS 0.45881
SMR 1.92844
TPSA (A2) 49.81
Number of rings 0
Number of atoms 11
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 10
   Single bonds 9
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 79.75
ASA (A2) 237.765
VSA (A2) 107.057
Density 0.878934
Diameter 4
Dipole (debye) 0.872975
Globularity 0.129418
Potential energy (kcal/mol) -0.741253
   angle bend energy 0.381905
   electrostatic energy 2.42791
   non-bond energy 4.70432
   out-of-plane energy 0
   solvation energy -13.0733
   bond stretch-bend energy -0.0225876
   torsion energy -5.99924
   Van del Waals energy 2.27642