Molecule

ID:17131

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c1-7-6-8(10(12)13)9(14-7)11-4-2-3-5-11/h2-6H,1H3,(H,12,13)
InChIKey
GHQHUPKIJXQWKT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(s1)n1cccc1)C(=O)O
Isomeric Smiles
c1(n2cccc2)c(cc(s1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.515341
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.311517
LogD (pH = 7.4)
-1.1780272
Log P
2.292
Molar Refractivity
64.3886
Polarizability
20.43558
Polar Surface Area
42.23
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