Molecule

ID:37542

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c12-9-3-1-2-8(9)6-11-5-4-10-7-11/h4-5,7-8H,1-3,6H2
InChIKey
CICLEAQGTCBUDR-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC1Cn1cncc1
Isomeric Smiles
c1nccn1CC1C(=O)CCC1
Calculated Properties
JChem
Acid pKa
19.410828
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.37062463
LogD (pH = 7.4)
0.8348886
Log P
0.90286964
Molar Refractivity
45.6438
Polarizability
17.53798
Polar Surface Area
34.89
Rotatable Bonds
2
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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