Molecule

ID:86147

General Information
Structure
Molecular Formula
C₁₅H₁₃ClO₃S
Molecular Mass
308.77992
Exact Mass
308.02739296
Charge
0
InChI
InChI=1S/C15H13ClO3S/c1-18-12-4-3-5-13(19-2)10(12)6-7-11(17)14-8-9-15(16)20-14/h3-9H,1-2H3
InChIKey
WQSRFOAHPSQLCM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1/C=C/C(=O)c1ccc(s1)Cl)OC
Isomeric Smiles
s1c(ccc1Cl)C(=O)/C=C/c1c(cccc1OC)OC
Calculated Properties
JChem
Acid pKa
14.613756
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.257905
LogD (pH = 7.4)
4.257905
Log P
4.257905
Molar Refractivity
80.658
Polarizability
30.990345
Polar Surface Area
35.53
Rotatable Bonds
5
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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