3DMET: B01253

Universal description

 
Entry B01253
Name ethanol; ethyl alcohol; methylcarbinol
Formula C2H6O
Weight 46.0684
Canonical SMILES CCO
InChI 1/C2H6O/c1-2-3/h3H,2H2,1H3
KEGG C00469
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 46.069
LogP(o/w) -0.063
SlogP -0.0014
LogS 0.28479
SMR 1.27598
TPSA (A2) 20.23
Number of rings 0
Number of atoms 9
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 8
   Single bonds 8
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 55.5
ASA (A2) 196.69
VSA (A2) 79.9857
Density 0.830072
Diameter 2
Dipole (debye) 0.464483
Globularity 0.296878
Potential energy (kcal/mol) -1.33627
   angle bend energy 0.148952
   electrostatic energy -5.32907e-15
   non-bond energy 0.816882
   out-of-plane energy 0
   solvation energy -5.37567
   bond stretch-bend energy 0.0106835
   torsion energy -2.32937
   Van del Waals energy 0.816882