3DMET: B00009

Universal description

 
Entry B00009
Name Acetate; Acetic acid; Ethanoic acid; Glacial acetic acid
Formula C2H4O2
Weight 60.0211
Canonical SMILES CC(=O)[OH-]
InChI 1/C2H4O2/c1-2(3)4/h3H,1H3/q-1
CASRN® 64-19-7
COMPOUND C00033
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 59.044
LogP(o/w) 0.042
SlogP -1.2438
LogS 0.14581
SMR 1.0681
TPSA (A2) 40.13
Number of rings 0
Number of atoms 7
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 6
   Single bonds 5
   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
Globularity 0.113694
Potential energy (kcal/mol) -27.4414
   angle bend energy 4.83325
   electrostatic energy -36.3668
   non-bond energy -35.5829
   out-of-plane energy 0
   solvation energy -113.508
   bond stretch-bend energy -1.59747
   torsion energy -0.318
   Van del Waals energy 0.783858

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry