Molecule

ID:36178

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₂S
Molecular Mass
255.29176
Exact Mass
255.03539953
Charge
0
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
InChIKey
IUHKJRBEJIXPHA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.2589116
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5422186
LogD (pH = 7.4)
0.3549515
Log P
3.5574453
Molar Refractivity
79.4865
Polarizability
28.234295
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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