Molecule

ID:117360

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₂S
Molecular Mass
272.32228
Exact Mass
272.06194863
Charge
0
InChI
InChI=1S/C14H12N2O2S/c17-13(18)7-6-11-9-19-14-15-12(8-16(11)14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,18)
InChIKey
YXMDPNCJWMXXNF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc2n1cc(n2)c1ccccc1
Isomeric Smiles
c12n(cc(n1)c1ccccc1)c(cs2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.712477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.653939
LogD (pH = 7.4)
-0.1328251
Log P
2.3397179
Molar Refractivity
84.2167
Polarizability
28.951084
Polar Surface Area
54.6
Rotatable Bonds
4
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