Molecule

ID:43883

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₂S
Molecular Mass
296.34368
Exact Mass
296.06194863
Charge
0
InChI
InChI=1S/C16H12N2O2S/c19-15(20)14-11-21-16(17-12-7-3-1-4-8-12)18(14)13-9-5-2-6-10-13/h1-11H,(H,19,20)/b17-16-
InChIKey
BNDTVUDJTUWUAT-MSUUIHNZSA-N
Canonic Smiles
OC(=O)c1cs/c(=N\c2ccccc2)/n1c1ccccc1
Isomeric Smiles
c\1(=N\c2ccccc2)/n(c(cs1)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.140238
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7021217
LogD (pH = 7.4)
1.0102751
Log P
3.8788617
Molar Refractivity
86.7756
Polarizability
31.753605
Polar Surface Area
52.9
Rotatable Bonds
3
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