Molecule

ID:110885

General Information
Structure
Molecular Formula
C₁₉H₁₃N₃O₄S
Molecular Mass
379.38922
Exact Mass
379.06267691
Charge
0
InChI
InChI=1S/C19H13N3O4S/c23-19-16(11-17(27(24,25)26)14-8-4-10-20-18(14)19)22-21-15-9-3-6-12-5-1-2-7-13(12)15/h1-11,23H,(H,24,25,26)
InChIKey
GTBQEEPPEWJTGD-UHFFFAOYSA-N
Canonic Smiles
Oc1c(/N=N/c2cccc3c2cccc3)cc(c2c1nccc2)S(=O)(=O)O
Isomeric Smiles
Oc1c(cc(c2cccnc12)S(=O)(=O)O)/N=N/c1c2ccccc2ccc1
Calculated Properties
JChem
Acid pKa
-3.9488099
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.0270991
LogD (pH = 7.4)
2.027054
Log P
1.8921998
Molar Refractivity
103.3519
Polarizability
40.8701
Polar Surface Area
112.21
Rotatable Bonds
3
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
References
Bioactivity
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