Molecule
ID:36192
General Information
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c13-9-7-5-6-3-1-2-4-8(6)14-11(7)17-10(9)12(15)16/h5H,1-4,13H2,(H,15,16)
InChIKey
QGKHXXVKKOXGHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)cc1c(n2)CCCC1
Isomeric Smiles
c1(sc2c(c1N)cc1c(n2)CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0979238
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5203246
LogD (pH = 7.4)
-0.16409199
Log P
2.9363267
Molar Refractivity
65.9929
Polarizability
24.917377
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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