Molecule

ID:57571

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₂S
Molecular Mass
234.31406
Exact Mass
234.07145069
Charge
0
InChI
InChI=1S/C13H14O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKey
AFIRGXFORSDNIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)ccc(c2)C(C)(C)C
Isomeric Smiles
c1c2c(ccc1C(C)(C)C)sc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3239434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0242398
LogD (pH = 7.4)
0.76343066
Log P
4.184349
Molar Refractivity
65.1043
Polarizability
26.126713
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
暂无数据
点击上传数据
References
Bioactivity
Navigation