Molecule

ID:60767

General Information
Structure
Molecular Formula
C₁₀H₁₄N₄O
Molecular Mass
206.24436
Exact Mass
206.11676109
Charge
0
InChI
InChI=1S/C10H14N4O/c1-3-4-5-8-7(2)13-10-11-6-12-14(10)9(8)15/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKey
FPELJAWVDAAZKA-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCCC)c(=O)n2c([nH]1)ncn2
Isomeric Smiles
n12c([nH]c(c(c1=O)CCCC)C)ncn2
Calculated Properties
JChem
Acid pKa
10.452175
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9453305
LogD (pH = 7.4)
1.9449693
Log P
1.9453351
Molar Refractivity
60.2002
Polarizability
21.2311
Polar Surface Area
59.81
Rotatable Bonds
3
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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