Molecule

ID:103973

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂
Molecular Mass
248.28104
Exact Mass
248.12732577
Charge
0
InChI
InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey
SCVHFRLUNIOSGI-UHFFFAOYSA-N
Canonic Smiles
Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1
Isomeric Smiles
Cn1c(=O)n(C)c2c([nH]c(n2)C2CCCC2)c1=O
Calculated Properties
JChem
Acid pKa
8.043211
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.021587
LogD (pH = 7.4)
0.94562656
Log P
1.0226766
Molar Refractivity
65.9764
Polarizability
24.453636
Polar Surface Area
69.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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