Molecule

ID:12856

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₂S
Molecular Mass
255.29176
Exact Mass
255.03539953
Charge
0
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-8-12(13-6-3-7-18-13)15-11-5-2-1-4-9(10)11/h1-8H,(H,16,17)
InChIKey
YDZHUFHFHQWQQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)c1cccs1
Isomeric Smiles
c1(cc(nc2c1cccc2)c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5591536
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6630598
LogD (pH = 7.4)
0.2415401
Log P
3.5987072
Molar Refractivity
68.8896
Polarizability
28.90717
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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