Molecule

ID:77704

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂S
Molecular Mass
202.65798
Exact Mass
201.98552814
Charge
0
InChI
InChI=1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
HJDZJDJRUVAYTR-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
O=C(c1c(ccc(c1)SC)Cl)O
Calculated Properties
JChem
Acid pKa
2.9409478
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3470083
LogD (pH = 7.4)
-0.61810493
Log P
2.8630905
Molar Refractivity
50.8779
Polarizability
19.465855
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation