3DMET: B00275

Universal description

 
Entry B00275
Name Hydrogen cyanide; HCN
Formula CHN
Weight 27.0109
Canonical SMILES C[NH3+]
InChI 1/CH5N/c1-2/h2H2,1H3/p+1
CASRN® 74-90-8
COMPOUND C01326
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 32.066
LogP(o/w) -0.626
SlogP -1.1419
LogS 0.74249
SMR 0.88121
TPSA (A2) 27.64
Number of rings 0
Number of atoms 8
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 7
   Single bonds 7
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 33.25
ASA (A2) 149.234
VSA (A2) 50.0107
Density 0.812812
Diameter 1
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 84.5244
   angle bend energy 50.3135
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -82.0547
   bond stretch-bend energy -20.389
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry