3DMET: B00009

Universal description

 
Entry B00009
Name acetate; acetic acid; ethanoic acid
Formula C2H4O2
Weight 60.0516
Canonical SMILES CC(=O)O
InChI 1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
KEGG C00033
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 56.875
ASA (A2) 198.459
VSA (A2) 79.6502
Density 1.05586
Diameter 2
Dipole (debye) 0.324434
Globularity 0.116117
Potential energy (kcal/mol) -10.1759
   angle bend energy 1.26726
   electrostatic energy -12.8325
   non-bond energy -12.0043
   out-of-plane energy 2.16725e-05
   solvation energy -7.75509
   bond stretch-bend energy 0.0278967
   torsion energy 0.495207
   Van del Waals energy 0.828141