Molecule

ID:114571

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O
Molecular Mass
194.23366
Exact Mass
194.11676109
Charge
0
InChI
InChI=1S/C9H14N4O/c1-7-6-8(10)12-9(11-7)13-2-4-14-5-3-13/h6H,2-5H2,1H3,(H2,10,11,12)
InChIKey
UJYHTKFDQSFBTE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)nc(n1)N1CCOCC1
Isomeric Smiles
c1(nc(cc(n1)C)N)N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2799374
LogD (pH = 7.4)
-0.04474345
Log P
0.5149666
Molar Refractivity
55.7768
Polarizability
19.933798
Polar Surface Area
64.27
Rotatable Bonds
1
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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