3DMET: B00275

Universal description

 
Entry B00275
Name hydrogen cyanide; HCN; cyanide
Formula CHN
Weight 27.0256
Canonical SMILES C#N
InChI 1/CHN/c1-2/h1H
KEGG C01326
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 27.026
LogP(o/w) -0.121
SlogP 0.139784
LogS 0.33089
SMR 0.667
TPSA (A2) 23.79
Number of rings 0
Number of atoms 3
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 2
   Single bonds 1
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 33.25
ASA (A2) 148.041
VSA (A2) 50.6889
Density 0.812812
Diameter 1
Dipole (debye) 0.834598
Globularity 0
Potential energy (kcal/mol) 0.000304292
   angle bend energy 7.60749e-06
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -9.97364
   bond stretch-bend energy 0
   torsion energy 0
   Van del Waals energy 0