Molecule

ID:10841

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₂S
Molecular Mass
298.35956
Exact Mass
298.0775987
Charge
0
InChI
InChI=1S/C16H14N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKey
BRILZJVYLZTDGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1Cc1ccccc1)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)Cc1ccccc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6192052
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.291051
LogD (pH = 7.4)
0.6147189
Log P
3.1084394
Molar Refractivity
82.9422
Polarizability
33.26588
Polar Surface Area
55.12
Rotatable Bonds
5
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