Molecule

ID:114264

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O
Molecular Mass
194.23366
Exact Mass
194.11676109
Charge
0
InChI
InChI=1S/C9H14N4O/c1-12-4-6-13(7-5-12)8-2-3-9(14)11-10-8/h2-3H,4-7H2,1H3,(H,11,14)
InChIKey
JHVQLLHNCVUXRX-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(nn1)O
Isomeric Smiles
N1(c2nnc(cc2)O)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
9.124028
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2269609
LogD (pH = 7.4)
0.33707932
Log P
0.50366443
Molar Refractivity
56.851
Polarizability
20.311852
Polar Surface Area
52.49
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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