Molecule
ID:28162
General Information
Molecular Formula
C₁₈H₁₆N₄O₂
Molecular Mass
320.34524
Exact Mass
320.12732577
Charge
0
InChI
InChI=1S/C18H16N4O2/c1-12-19-13-6-2-4-8-15(13)21(12)10-17-20-14-7-3-5-9-16(14)22(17)11-18(23)24/h2-9H,10-11H2,1H3,(H,23,24)
InChIKey
OBTNCBUHBXKELF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(Cn2c(C)nc3c2cccc3)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)Cn1c(nc2c1cccc2)C
Calculated Properties
JChem
Acid pKa
3.9732327
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.57981044
LogD (pH = 7.4)
-0.29558238
Log P
0.5958928
Molar Refractivity
88.1373
Polarizability
36.280895
Polar Surface Area
72.94
Rotatable Bonds
4
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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