Molecule

ID:56237

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₂S
Molecular Mass
269.31834
Exact Mass
269.0510496
Charge
0
InChI
InChI=1S/C15H11NO2S/c17-15(18)14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)19-14/h1-9,14H,(H,17,18)
InChIKey
WIFDWIFDEAHTNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Sc2ccccc2N=C1c1ccccc1
Isomeric Smiles
c1ccc2c(c1)SC(C(=N2)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6083055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8166257
LogD (pH = 7.4)
0.3646214
Log P
3.7051823
Molar Refractivity
77.5339
Polarizability
28.972572
Polar Surface Area
49.66
Rotatable Bonds
2
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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