Molecule
ID:33606
General Information
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-20-11-5-2-9(3-6-11)13-16-15-12-7-4-10(14(18)19)8-17(12)13/h2-8H,1H3,(H,18,19)
InChIKey
CGIAKDNWUZCZRP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nnc2n1cc(cc2)C(=O)O
Isomeric Smiles
n12c(nnc2ccc(c1)C(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.5682607
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6203517
LogD (pH = 7.4)
-2.036186
Log P
1.1542215
Molar Refractivity
84.9736
Polarizability
27.527756
Polar Surface Area
76.72
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
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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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