Molecule

ID:115996

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-7-2-3-9-10(4-7)17-12(13-9)14-5-8(6-14)11(15)16/h2-4,8H,5-6H2,1H3,(H,15,16)
InChIKey
NYQYJCHZDRIXHA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)C
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)C
Calculated Properties
JChem
Acid pKa
4.54106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8870096
LogD (pH = 7.4)
0.119050875
Log P
2.7643237
Molar Refractivity
64.9437
Polarizability
25.66692
Polar Surface Area
53.43
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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