Molecule

ID:36165

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-13(2)9(10(13)12(15)16)11-14-7-5-3-4-6-8(7)17-11/h3-6,9-10H,1-2H3,(H,15,16)
InChIKey
QUFCYJDJRYEXSX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C1(C)C)c1nc2c(s1)cccc2
Isomeric Smiles
C1(C(C1C(=O)O)(C)C)c1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.623005
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.893637
LogD (pH = 7.4)
0.11714115
Log P
2.8261435
Molar Refractivity
64.2322
Polarizability
26.45132
Polar Surface Area
50.19
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