3DMET: B02139

Universal description

 
Entry B02139
Name chloroacetic acid; chloroethanoic acid
Formula C2H3O2Cl
Weight 94.4967
Canonical SMILES OC(=O)CCl
InChI 1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
KEGG C06755
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 94.497
LogP(o/w) 0.349
SlogP 0.3098
LogS -0.35166
SMR 1.83558
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 5
Number of bonds 7
   Single bonds 6
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 71.875
ASA (A2) 223.296
VSA (A2) 98.3314
Density 1.31474
Diameter 3
Dipole (debye) 0.785223
Globularity 0.103103
Potential energy (kcal/mol) -0.725586
   angle bend energy 2.1267
   electrostatic energy -4.34805
   non-bond energy -2.84964
   out-of-plane energy 1.61255e-06
   solvation energy -10.6238
   bond stretch-bend energy 0.089714
   torsion energy -0.142216
   Van del Waals energy 1.4984