Molecule

ID:43663

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClN₂OS
Molecular Mass
302.77864
Exact Mass
302.02806166
Charge
0
InChI
InChI=1S/C15H11ClN2OS/c1-9-11(16)6-4-8-13(9)18-14(19)10-5-2-3-7-12(10)17-15(18)20/h2-8H,1H3,(H,17,20)
InChIKey
SMZLGTJMCJQGIL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1C)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1c(c(Cl)ccc1)C
Calculated Properties
JChem
Acid pKa
8.141693
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.6349773
LogD (pH = 7.4)
4.5674763
Log P
4.6359177
Molar Refractivity
86.2873
Polarizability
32.246887
Polar Surface Area
32.34
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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