3DMET: B00032

Universal description

 
Entry B00032
Name glycerol; glycerin; 1,2,3-trihydroxypropane; 1,2,3-propanetriol
Formula C3H8O3
Weight 92.0932
Canonical SMILES OCC(O)CO
InChI 1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
KEGG C00116
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 92.094
LogP(o/w) -1.671
SlogP -1.6681
LogS 1.01708
SMR 2.01784
TPSA (A2) 60.69
Number of rings 0
Number of atoms 14
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 13
   Single bonds 13
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 84.75
ASA (A2) 244.616
VSA (A2) 112.714
Density 1.08665
Diameter 4
Dipole (debye) 0.937267
Globularity 0.25
Potential energy (kcal/mol) 17.238
   angle bend energy 1.01584
   electrostatic energy 4.7047
   non-bond energy 12.2978
   out-of-plane energy 0
   solvation energy -13.3938
   bond stretch-bend energy 0.179012
   torsion energy 3.10688
   Van del Waals energy 7.59311