Molecule

ID:114942

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-8-11(9-5-3-2-4-6-9)12-15-7-10(14(19)20)13(18)17(12)16-8/h2-7,15H,1H3,(H,19,20)
InChIKey
XFVKRAAFWIJHKH-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)[nH]cc(c2=O)C(=O)O
Isomeric Smiles
n12c(c(c(n1)C)c1ccccc1)[nH]cc(c2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7665238
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.26312903
LogD (pH = 7.4)
-1.8060793
Log P
1.4714051
Molar Refractivity
72.6289
Polarizability
27.950901
Polar Surface Area
84.22
Rotatable Bonds
2
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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