Molecule

ID:41260

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c1-18-11-3-4-13-9(6-11)5-10(15-13)7-12(8-14)19(2,16)17/h3-7,15H,1-2H3/b12-7+
InChIKey
HIJQBHFXHYJFFM-KPKJPENVSA-N
Canonic Smiles
N#C/C(=C\c1cc2c([nH]1)ccc(c2)OC)/S(=O)(=O)C
Isomeric Smiles
c1c(ccc2c1cc([nH]2)/C=C(/S(=O)(=O)C)\C#N)OC
Calculated Properties
JChem
Acid pKa
15.106504
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84700984
LogD (pH = 7.4)
0.84700984
Log P
0.84700984
Molar Refractivity
73.4565
Polarizability
29.256413
Polar Surface Area
82.95
Rotatable Bonds
3
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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