3DMET: B00004

Universal description

 
Entry B00004
Name NH3; Ammonia
Formula NH3
Weight 17.0265
Canonical SMILES N
InChI 1/H3N/h1H3
CASRN® 7664-41-7
COMPOUND C00014
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 17.031
LogP(o/w) -0.062
SlogP 0.162
LogS 0.32947
SMR 0.50221
TPSA (A2) 0
Number of rings 0
Number of atoms 4
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 1
Number of bonds 3
   Single bonds 3
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 23.375
ASA (A2) 135.456
VSA (A2) 42.7483
Density 0.728599
Diameter 0
Dipole (debye) 0.388665
Globularity 0.0624035
Potential energy (kcal/mol) 5.71206
   angle bend energy 0.462999
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -7.96778
   bond stretch-bend energy 0.609502
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry