Molecule

ID:61386

General Information
Structure
Molecular Formula
C₁₅H₁₃ClN₂OS
Molecular Mass
304.79452
Exact Mass
304.04371173
Charge
0
InChI
InChI=1S/C15H13ClN2OS/c16-11-5-7-12(8-6-11)19-9-10-20-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9-10H2,(H,17,18)
InChIKey
KZEWVENYWPSSOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCCSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCOc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
10.458623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.53806
LogD (pH = 7.4)
4.5597587
Log P
4.56038
Molar Refractivity
82.7609
Polarizability
33.52315
Polar Surface Area
37.91
Rotatable Bonds
5
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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