Molecule

ID:85482

General Information
Structure
Molecular Formula
C₁₃H₉ClOS
Molecular Mass
248.72796
Exact Mass
248.00626359
Charge
0
InChI
InChI=1S/C13H9ClOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H
InChIKey
JOYGXTIHTHBSOA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)/C=C/C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.624695
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4072514
LogD (pH = 7.4)
4.4072514
Log P
4.4072514
Molar Refractivity
68.5717
Polarizability
25.848969
Polar Surface Area
17.07
Rotatable Bonds
3
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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