Molecule
ID:82892
General Information
Molecular Formula
C₁₅H₁₂N₄O₄S
Molecular Mass
344.34518
Exact Mass
344.05792588
Charge
0
InChI
InChI=1S/C15H12N4O4S/c1-9-13(15(21)17-16-14(20)12-7-4-8-24-12)19(23)11-6-3-2-5-10(11)18(9)22/h2-8H,1H3,(H,16,20)(H,17,21)
InChIKey
JBGOZPATMVOLSL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2)NNC(=O)c1cccs1
Isomeric Smiles
[n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1cccs1)[O-]
Calculated Properties
JChem
Acid pKa
9.504733
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.28398508
LogD (pH = 7.4)
0.28101313
Log P
0.28402314
Molar Refractivity
89.7343
Polarizability
32.804142
Polar Surface Area
109.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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