Molecule

ID:31256

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂
Molecular Mass
248.28104
Exact Mass
248.12732577
Charge
0
InChI
InChI=1S/C12H16N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h6H,4-5H2,1-3H3,(H,13,14)(H,17,18)
InChIKey
ZRHZHIOHCZQIBS-UHFFFAOYSA-N
Canonic Smiles
CCCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
Isomeric Smiles
c1(c2cc([nH]n2)C(=O)O)c(nn(c1C)CCC)C
Calculated Properties
JChem
Acid pKa
3.5757785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.48070607
LogD (pH = 7.4)
-1.8531381
Log P
1.1727448
Molar Refractivity
79.5605
Polarizability
26.213776
Polar Surface Area
83.8
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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