3DMET: B01170

Universal description

 
Entry B01170
Name Methanol; Methyl alcohol
Formula CH4O
Weight 32.0262
Canonical SMILES CO
InChI 1/CH4O/c1-2/h2H,1H3
CASRN® 67-56-1
COMPOUND C00132
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 32.042
LogP(o/w) -0.404
SlogP -0.3915
LogS 0.612
SMR 0.81428
TPSA (A2) 20.23
Number of rings 0
Number of atoms 6
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 5
   Single bonds 5
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 37.125
ASA (A2) 163.275
VSA (A2) 58.9562
Density 0.863084
Diameter 1
Dipole (debye) 0
Globularity 0.292815
Potential energy (kcal/mol) 1.9582
   angle bend energy 0.909912
   electrostatic energy -4.44089e-15
   non-bond energy 0.0166433
   out-of-plane energy 0
   solvation energy -5.50446
   bond stretch-bend energy 0.143024
   torsion energy 0.465659
   Van del Waals energy 0.0166433

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry