Molecule

ID:117314

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c16-11(17)7-6-10-8-19-13(14-10)15-12(18)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,14,15,18)
InChIKey
FXEFAFZZZBPEHA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1scc(n1)CCC(=O)O
Isomeric Smiles
c1(NC(=O)c2ccccc2)nc(cs1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.617674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4859177
LogD (pH = 7.4)
-0.97593355
Log P
2.3644063
Molar Refractivity
71.758
Polarizability
26.82837
Polar Surface Area
79.29
Rotatable Bonds
5
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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