Molecule

ID:41690

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂OS
Molecular Mass
264.73066
Exact Mass
264.0124116
Charge
0
InChI
InChI=1S/C12H9ClN2OS/c13-12-15-7-11(17-12)8-16-10-3-1-9(2-4-10)5-6-14/h1-4,7H,5,8H2
InChIKey
XXDMZDMXIZZEBH-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OCc1cnc(s1)Cl
Isomeric Smiles
c1c(ccc(c1)OCc1sc(nc1)Cl)CC#N
Calculated Properties
JChem
Acid pKa
14.220985
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.940989
LogD (pH = 7.4)
2.9409912
Log P
2.9409914
Molar Refractivity
67.4391
Polarizability
25.767502
Polar Surface Area
45.91
Rotatable Bonds
4
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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