Molecule

ID:114943

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-9-13(11-6-4-3-5-7-11)14-16-8-12(15(19)20)10(2)18(14)17-9/h3-8H,1-2H3,(H,19,20)
InChIKey
BBSUDQRGSXZPSA-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)ncc(c2C)C(=O)O
Isomeric Smiles
n12c(c(c(n1)C)c1ccccc1)ncc(c2C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4858103
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26617968
LogD (pH = 7.4)
-1.0959717
Log P
2.1145358
Molar Refractivity
85.9072
Polarizability
29.190958
Polar Surface Area
67.49
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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