Molecule
ID:123011
General Information
Molecular Formula
C₁₃H₁₂N₄O₃
Molecular Mass
272.25938
Exact Mass
272.09094026
Charge
0
InChI
InChI=1S/C13H12N4O3/c1-20-9-4-2-8(3-5-9)11-6-10(12(18)19)16-13-14-7-15-17(11)13/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
InChIKey
BCSZJYKVJMJMBT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C=C(Nc2n1ncn2)C(=O)O
Isomeric Smiles
c12n(C(C=C(N1)C(=O)O)c1ccc(cc1)OC)ncn2
Calculated Properties
JChem
Acid pKa
3.6303678
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.8621503
LogD (pH = 7.4)
-2.2484086
Log P
0.7925021
Molar Refractivity
84.733
Polarizability
26.473158
Polar Surface Area
89.27
Rotatable Bonds
3
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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