Molecule

ID:58632

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O₄
Molecular Mass
323.30282
Exact Mass
323.09060591
Charge
0
InChI
InChI=1S/C17H13N3O4/c21-15-13-11(16(22)23)8-12(9-6-7-9)18-14(13)20(17(24)19-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,19,21,24)
InChIKey
BQNZTMUWSWSUIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
Isomeric Smiles
c1c(nc2c(c1C(=O)O)c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
Calculated Properties
JChem
Acid pKa
4.1430902
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.84171957
LogD (pH = 7.4)
-0.8647086
Log P
2.2145064
Molar Refractivity
84.0731
Polarizability
31.285666
Polar Surface Area
99.6
Rotatable Bonds
3
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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