Molecule

ID:28167

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₄O₂S
Molecular Mass
338.38366
Exact Mass
338.08374671
Charge
0
InChI
InChI=1S/C17H14N4O2S/c1-11(15(22)23)24-17-19-18-16-20(12-7-3-2-4-8-12)13-9-5-6-10-14(13)21(16)17/h2-11H,1H3,(H,22,23)
InChIKey
ZECZDCGZTWKZRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nnc2n1c1ccccc1n2c1ccccc1)C
Isomeric Smiles
n12c(n(c3c2cccc3)c2ccccc2)nnc1SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9257967
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3142186
LogD (pH = 7.4)
-0.36778113
Log P
2.8972
Molar Refractivity
115.6321
Polarizability
36.995686
Polar Surface Area
72.42
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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