Molecule
ID:122191
General Information
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-9-7-8-18(17-9)14-10(2)16-12-6-4-3-5-11(12)13(14)15(19)20/h3-8H,1-2H3,(H,19,20)
InChIKey
FQXCQCYEPLKWFQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)c1c(C)nc2c(c1C(=O)O)cccc2
Isomeric Smiles
n1(c2c(c3c(nc2C)cccc3)C(=O)O)nc(cc1)C
Calculated Properties
JChem
Acid pKa
3.6441793
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.14184524
LogD (pH = 7.4)
-1.2389264
Log P
1.7650387
Molar Refractivity
74.7802
Polarizability
29.886175
Polar Surface Area
68.01
Rotatable Bonds
2
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
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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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