Molecule

ID:115714

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃S
Molecular Mass
277.29904
Exact Mass
277.05211223
Charge
0
InChI
InChI=1S/C12H11N3O3S/c16-10(17)6-9-7-19-12(14-9)15-11(18)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H2,13,14,15,18)
InChIKey
GTYUXBDXQSSYCR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CC(=O)O)Nc1ccccc1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5311208
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5234495
LogD (pH = 7.4)
-0.88140225
Log P
2.4852965
Molar Refractivity
71.6701
Polarizability
26.173735
Polar Surface Area
91.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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