Molecule
ID:60874
General Information
Molecular Formula
C₁₅H₁₃N₅O
Molecular Mass
279.29662
Exact Mass
279.11201006
Charge
0
InChI
InChI=1S/C15H13N5O/c16-14-17-10-18-15(20-14)19-11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10H,(H3,16,17,18,19,20)
InChIKey
KHVFYTGMCVAGIT-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
n1c(ncnc1N)Nc1ccc(Oc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
13.087638
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.279837
LogD (pH = 7.4)
3.3239965
Log P
3.3245912
Molar Refractivity
81.841
Polarizability
29.843142
Polar Surface Area
85.95
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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