Molecule

ID:122213

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
InChIKey
KIBNFCSPPOYXPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)n(nc2C)c1ccccc1
Isomeric Smiles
c12c(cc(s2)C(=O)O)c(nn1c1ccccc1)C
Calculated Properties
Provided by Enamine
CLogP
3.69
H Donor
1
Polar Surface Area
55.12
Rotatable Bonds
2
JChem
Log P
3.14
LogD (pH = 7.4)
-0.29
LogD (pH = 5.5)
0.95
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Polar Surface Area
55.12
Molar Refractivity
68
Polarizability
26.61
Acid pKa
3.30
Lipinski's Rule of Five
true
LOG S
-4.02
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