Molecule
ID:61083
General Information
Molecular Formula
C₁₄H₁₄N₄O₂
Molecular Mass
270.28656
Exact Mass
270.11167571
Charge
0
InChI
InChI=1S/C14H14N4O2/c1-2-20-13(19)11-8-15-14-16-9-17-18(14)12(11)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3,(H,15,16,17)
InChIKey
WOBZVVNSJVHYMU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=CNc2n(C1c1ccccc1)ncn2
Isomeric Smiles
C1(=CNc2n(C1c1ccccc1)ncn2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.629526
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9549628
LogD (pH = 7.4)
1.9558018
Log P
1.9560591
Molar Refractivity
86.4814
Polarizability
27.839945
Polar Surface Area
69.04
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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