Molecule

ID:40228

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
CRSMRBYEBHOYRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)c1ccccc1
Isomeric Smiles
c1(sc(nc1C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0777519
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18211654
LogD (pH = 7.4)
-0.88712466
Log P
2.5782013
Molar Refractivity
67.9998
Polarizability
22.495577
Polar Surface Area
50.19
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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