Molecule
ID:122023
General Information
Molecular Formula
C₁₆H₁₈N₄O₂
Molecular Mass
298.33972
Exact Mass
298.14297584
Charge
0
InChI
InChI=1S/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22)
InChIKey
PAEXVKXIWPEPCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)nc1c2c(C)cc(n1)C
Isomeric Smiles
c12n(nc3c1c(cc(n3)C)C)c(c(c(n2)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.946892
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6331139
LogD (pH = 7.4)
-0.9950771
Log P
2.193672
Molar Refractivity
94.5502
Polarizability
31.43888
Polar Surface Area
80.38
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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