3DMET: B00060

Universal description

 
Entry B00060
Name Methylamine; Methanamine
Formula CH5N
Weight 31.0422
Canonical SMILES C[NH3+]
InChI 1/CH5N/c1-2/h2H2,1H3/p+1
CASRN® 74-89-5
COMPOUND C00218
 

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) 43.5
ASA (A2) 175.971
VSA (A2) 65.9344
Density 0.713977
Diameter 1
Dipole (debye) 0
Globularity 0.223992
Potential energy (kcal/mol) 3.40912
   angle bend energy 0.990944
   electrostatic energy 0
   non-bond energy -0.023217
   out-of-plane energy 0
   solvation energy -78.1946
   bond stretch-bend energy 0.0160459
   torsion energy 0.00115549
   Van del Waals energy -0.023217

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry