Molecule

ID:12876

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-6-3-2-4-7-5-8-9(14)11(13(16)17)18-12(8)15-10(6)7/h2-5H,14H2,1H3,(H,16,17)
InChIKey
WSUPKBPZYXAOIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)cc1c(n2)c(C)ccc1
Isomeric Smiles
c12c(sc(c1N)C(=O)O)nc1c(c2)cccc1C
Calculated Properties
JChem
Acid pKa
4.1193576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0977998
LogD (pH = 7.4)
0.40849346
Log P
3.4989052
Molar Refractivity
70.0539
Polarizability
27.67591
Polar Surface Area
76.21
Rotatable Bonds
1
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