Molecule
ID:13846
General Information
Molecular Formula
C₈H₁₂N₄O₂
Molecular Mass
196.20648
Exact Mass
196.09602564
Charge
0
InChI
InChI=1S/C8H12N4O2/c9-7-6(10-14-11-7)8(13)12-4-2-1-3-5-12/h1-5H2,(H2,9,11)
InChIKey
XYHTWIYVANKCPM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nonc1N)N1CCCCC1
Isomeric Smiles
c1(C(=O)N2CCCCC2)c(non1)N
Calculated Properties
JChem
Acid pKa
13.33705
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5118315
LogD (pH = 7.4)
0.5118311
Log P
0.5118316
Molar Refractivity
52.0843
Polarizability
18.043236
Polar Surface Area
85.25
Rotatable Bonds
1
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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