3DMET: B01253

Universal description

 
Entry B01253
Name Ethanol; Ethyl alcohol; Methylcarbinol; Dehydrated ethanol
Formula C2H6O
Weight 46.0419
Canonical SMILES CCO
InChI 1/C2H6O/c1-2-3/h3H,2H2,1H3
CASRN® 64-17-5
COMPOUND C00469
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 57
ASA (A2) 200.295
VSA (A2) 80.3304
Density 0.808228
Diameter 2
Dipole (debye) 0
Globularity 0.220186
Potential energy (kcal/mol) 0.101836
   angle bend energy 0.898766
   electrostatic energy 1.06581e-14
   non-bond energy 0.446052
   out-of-plane energy 0
   solvation energy -5.09583
   bond stretch-bend energy 0.0386792
   torsion energy -2.21998
   Van del Waals energy 0.446052

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry