Molecule

ID:30375

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c12-10-8(11(13)14)6-9(15-10)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
InChIKey
QSMQLBVCCAMZHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(sc1N)c1ccccc1
Isomeric Smiles
c1(c(sc(c1)c1ccccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.174065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6990114
LogD (pH = 7.4)
-0.008662299
Log P
3.042272
Molar Refractivity
59.2006
Polarizability
23.399895
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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