3DMET: B01170

Universal description

 
Entry B01170
Name methanol; methyl alcohol; CH3OH
Formula CH4O
Weight 32.0416
Canonical SMILES CO
InChI 1/CH4O/c1-2/h2H,1H3
KEGG C00132
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 162.753
VSA (A2) 58.5797
Density 0.863084
Diameter 1
Dipole (debye) 0.46639
Globularity 0.310319
Potential energy (kcal/mol) 0.66648
   angle bend energy 0.0618423
   electrostatic energy -2.66454e-15
   non-bond energy 0.135257
   out-of-plane energy 0
   solvation energy -5.83848
   bond stretch-bend energy -0.0063239
   torsion energy 0.473754
   Van del Waals energy 0.135257