Molecule

ID:114911

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂
Molecular Mass
248.28104
Exact Mass
248.12732577
Charge
0
InChI
InChI=1S/C12H16N4O2/c1-4-5-7-6-14-10-8(9(7)13)11(17)16(3)12(18)15(10)2/h6H,4-5H2,1-3H3,(H2,13,14)
InChIKey
NYJPEHDBTRRKID-UHFFFAOYSA-N
Canonic Smiles
CCCc1cnc2c(c1N)c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)c(c(cn2)CCC)N)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1555692
LogD (pH = 7.4)
1.430046
Log P
1.4351076
Molar Refractivity
68.8889
Polarizability
24.89473
Polar Surface Area
79.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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