Molecule

ID:86121

General Information
Structure
Molecular Formula
C₂₁H₁₅NO₂S
Molecular Mass
345.4143
Exact Mass
345.08234973
Charge
0
InChI
InChI=1S/C21H15NO2S/c1-14-20(25-21(22-14)15-7-3-2-4-8-15)18(23)12-11-17-13-16-9-5-6-10-19(16)24-17/h2-13H,1H3
InChIKey
LQMAQAPIUFUJIE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sc(nc1C)c1ccccc1)/C=C/c1cc2c(o1)cccc2
Isomeric Smiles
s1c(c(nc1c1ccccc1)C)C(=O)/C=C/c1cc2c(cccc2)o1
Calculated Properties
JChem
Acid pKa
13.561355
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.916808
LogD (pH = 7.4)
4.916822
Log P
4.9168224
Molar Refractivity
110.2812
Polarizability
39.569027
Polar Surface Area
43.1
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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