Molecule

ID:12985

General Information
Structure
Molecular Formula
C₁₃H₁₂O₃S
Molecular Mass
248.29758
Exact Mass
248.05071524
Charge
0
InChI
InChI=1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKey
CRBLYLGNCNZCEG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSCc1ccccc1
Isomeric Smiles
c1cccc(c1)CSCc1ccc(o1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1149933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.59017485
LogD (pH = 7.4)
-0.51234704
Log P
2.946893
Molar Refractivity
67.8939
Polarizability
25.869614
Polar Surface Area
50.44
Rotatable Bonds
5
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
暂无数据
点击上传数据
References
Bioactivity
Navigation