Molecule

ID:82877

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-12-8-11-10(6-7-15-11)14-9-4-2-1-3-5-9/h1-8,13H
InChIKey
ILHMQLOQEDQAAU-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1sccc1Oc1ccccc1
Isomeric Smiles
s1c(c(cc1)Oc1ccccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
8.064626
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.10721
LogD (pH = 7.4)
3.0236921
Log P
3.1083965
Molar Refractivity
59.5944
Polarizability
22.569218
Polar Surface Area
41.82
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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