3DMET: B02139

Universal description

 
Entry B02139
Name Chloroacetic acid; Chloroethanoic acid
Formula C2H3ClO2
Weight 93.9822
Canonical SMILES *[NH+](*)[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[OH-])COC(=O)C
InChI 1/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)
CASRN® 79-11-8
COMPOUND C06755
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 272.281
LogP(o/w) -0.868
SlogP -2.9209
LogS -1.74716
SMR 5.84351
TPSA (A2) 114.38
Number of rings 2
Number of atoms 30
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 18
Number of bonds 31
   Single bonds 27
   Rotatable single bonds 3
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 224.875
ASA (A2) 454.914
VSA (A2) 264.082
Density 1.20185
Diameter 9
Dipole (debye) 0
Globularity 0.138126
Potential energy (kcal/mol) 5.94079
   angle bend energy 24.8251
   electrostatic energy -68.4116
   non-bond energy -46.1587
   out-of-plane energy 0.0635043
   solvation energy -142.512
   bond stretch-bend energy -2.27458
   torsion energy 6.64702
   Van del Waals energy 22.2529

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry