Molecule

ID:82864

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClNOS
Molecular Mass
329.84374
Exact Mass
329.06411282
Charge
0
InChI
InChI=1S/C18H16ClNOS/c1-20(2)13-3-4-16-10-12-18(22-16)17(21)11-7-14-5-8-15(19)9-6-14/h5-12H,13H2,1-2H3
InChIKey
RULWAJQMXVWFOE-UHFFFAOYSA-N
Canonic Smiles
CN(CC#Cc1ccc(s1)C(=O)/C=C/c1ccc(cc1)Cl)C
Isomeric Smiles
s1c(ccc1C#CCN(C)C)C(=O)/C=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.780238
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6166823
LogD (pH = 7.4)
4.85338
Log P
4.9549317
Molar Refractivity
92.5304
Polarizability
35.489304
Polar Surface Area
20.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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