Molecule

ID:116082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-3-8-5-4-6-9-11(8)13-12(17-9)14(2)7-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKey
HJLSDNDOQJXTQA-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(s2)N(CC(=O)O)C
Isomeric Smiles
c1(nc2c(s1)cccc2CC)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.735795
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.493359
LogD (pH = 7.4)
0.7181526
Log P
3.341739
Molar Refractivity
66.7574
Polarizability
26.390146
Polar Surface Area
53.43
Rotatable Bonds
4
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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