Molecule

ID:41880

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-15-12-9(7-10(18-12)13(16)17)11(14-15)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)
InChIKey
BVZJRZIDTOEFJF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)n(nc2c1ccccc1)C
Isomeric Smiles
c12c(n(nc1c1ccccc1)C)sc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.299124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1940409
LogD (pH = 7.4)
-0.047702305
Log P
3.3788273
Molar Refractivity
79.1239
Polarizability
27.693775
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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