Molecule

ID:85510

General Information
Structure
Molecular Formula
C₁₄H₁₁ClO₂S
Molecular Mass
278.75394
Exact Mass
278.01682827
Charge
0
InChI
InChI=1S/C14H11ClO2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)13-8-9-14(15)18-13/h2-9H,1H3
InChIKey
OCHRGIXGUNICDQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Cl
Isomeric Smiles
s1c(ccc1Cl)C(=O)/C=C/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.834568
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.415576
LogD (pH = 7.4)
4.415576
Log P
4.415576
Molar Refractivity
74.1948
Polarizability
28.44987
Polar Surface Area
26.3
Rotatable Bonds
4
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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