Molecule

ID:85481

General Information
Structure
Molecular Formula
C₁₄H₁₂OS
Molecular Mass
228.30948
Exact Mass
228.060886
Charge
0
InChI
InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3
InChIKey
OUDDTWPBSXBJOY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)/C=C/C(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.8098135
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.316628
LogD (pH = 7.4)
4.316628
Log P
4.316628
Molar Refractivity
68.8081
Polarizability
25.753035
Polar Surface Area
17.07
Rotatable Bonds
3
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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