Molecule
ID:123106
General Information
Molecular Formula
C₁₃H₁₂N₄O₂
Molecular Mass
256.25998
Exact Mass
256.09602564
Charge
0
InChI
InChI=1S/C13H12N4O2/c1-8-10(12(18)19)11(9-5-3-2-4-6-9)17-13(16-8)14-7-15-17/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
InChIKey
CKHQRZWOTGWYCQ-UHFFFAOYSA-N
Canonic Smiles
CC1=C(C(=O)O)C(n2c(N1)ncn2)c1ccccc1
Isomeric Smiles
c12n(C(C(=C(N1)C)C(=O)O)c1ccccc1)ncn2
Calculated Properties
JChem
Acid pKa
3.9840152
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.30784705
LogD (pH = 7.4)
-1.9171792
Log P
0.9845423
Molar Refractivity
82.7828
Polarizability
25.758802
Polar Surface Area
80.04
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
No Data Available
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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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