3DMET: B00834

Universal description

 
Entry B00834
Name 3-Aminopropiononitrile; beta-Aminopropionitrile
Formula C3H6N2
Weight 70.0531
Canonical SMILES [NH3+]CCC#N
InChI 1/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1
CASRN® 151-18-8
COMPOUND C05670
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 71.103
LogP(o/w) -1.05
SlogP -0.858016
LogS 0.4832
SMR 1.79851
TPSA (A2) 51.43
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 11
   Single bonds 10
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 80.5
ASA (A2) 241.143
VSA (A2) 107.35
Density 0.870745
Diameter 4
Dipole (debye) 0
Globularity 0.130537
Potential energy (kcal/mol) 4.23984
   angle bend energy 1.14863
   electrostatic energy -0.315104
   non-bond energy 1.47113
   out-of-plane energy 0
   solvation energy -97.8343
   bond stretch-bend energy 0.0382903
   torsion energy -1.41834
   Van del Waals energy 1.78624

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry