Molecule

ID:36188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-4-5(2)7-8(12)9(11(14)15)16-10(7)13-6(4)3/h12H2,1-3H3,(H,14,15)
InChIKey
JANYWQKFHAKRMU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)c(C)c(c(n2)C)C
Isomeric Smiles
c1(c(c2c(s1)nc(c(c2C)C)C)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1013284
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3523538
LogD (pH = 7.4)
-0.33197647
Log P
2.7683697
Molar Refractivity
63.6084
Polarizability
23.72687
Polar Surface Area
76.21
Rotatable Bonds
1
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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