Molecule

ID:83570

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂S
Molecular Mass
245.29694
Exact Mass
245.0510496
Charge
0
InChI
InChI=1S/C13H11NO2S/c1-9-14-8-10(17-9)6-7-13(16)11-4-2-3-5-12(11)15/h2-8,15H,1H3
InChIKey
PBWGAYSBRBDYNF-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(s1)/C=C/C(=O)c1ccccc1O
Isomeric Smiles
n1c(sc(c1)/C=C/C(=O)c1ccccc1O)C
Calculated Properties
JChem
Acid pKa
8.19258
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.146139
LogD (pH = 7.4)
3.086591
Log P
3.151057
Molar Refractivity
68.2911
Polarizability
25.478714
Polar Surface Area
50.19
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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