Molecule

ID:66425

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₂S
Molecular Mass
204.24502
Exact Mass
204.0245005
Charge
0
InChI
InChI=1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
InChIKey
CVDUBQJEQNRCIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1cccs1
Isomeric Smiles
C(=O)(c1ccc(cc1)c1cccs1)O
Calculated Properties
JChem
Acid pKa
3.973328
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5200968
LogD (pH = 7.4)
-0.11896585
Log P
3.055202
Molar Refractivity
55.3403
Polarizability
22.251726
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