Molecule

ID:30223

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₂S
Molecular Mass
286.34886
Exact Mass
286.0775987
Charge
0
InChI
InChI=1S/C15H14N2O2S/c18-14(19)12-6-8-13(9-7-12)17-15(20)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)
InChIKey
UEAKQZPSSALVKW-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)C(=O)O)NCc1ccccc1
Isomeric Smiles
C(=S)(Nc1ccc(C(=O)O)cc1)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.1802917
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.0356166
LogD (pH = 7.4)
0.32294047
Log P
3.3730123
Molar Refractivity
84.3541
Polarizability
31.630524
Polar Surface Area
61.36
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