3DMET: B00009

Universal description

 
Entry B00009
Name Acetate; Acetic acid; Ethanoic acid; Glacial acetic acid
Formula C2H4O2
Weight 60.0211
Canonical SMILES CC(=O)O
InChI 1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
CASRN® 64-19-7
COMPOUND C00033
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 60.052
LogP(o/w) -0.079
SlogP 0.0909
LogS 0.40626
SMR 1.33098
TPSA (A2) 37.3
Number of rings 0
Number of atoms 8
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 7
   Single bonds 6
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 55.625
ASA (A2) 202.015
VSA (A2) 80.5638
Density 1.07959
Diameter 2
Dipole (debye) 0.377662
Globularity 0.113697
Potential energy (kcal/mol) -8.95731
   angle bend energy 1.13287
   electrostatic energy -11.8437
   non-bond energy -11.2979
   out-of-plane energy 0
   solvation energy -7.78736
   bond stretch-bend energy -0.0932206
   torsion energy 0.474227
   Van del Waals energy 0.54581

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry