Molecule

ID:63769

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-6-9-7(11(2)10-6)4-3-5-8(9)12/h3-5H2,1-2H3
InChIKey
KVIYWNOWYQFRMF-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1c(C)nn2C
Isomeric Smiles
C1CCC(=O)c2c1n(nc2C)C
Calculated Properties
JChem
Acid pKa
15.59102
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.60427916
LogD (pH = 7.4)
0.6044464
Log P
0.60444856
Molar Refractivity
57.8531
Polarizability
17.359818
Polar Surface Area
34.89
Rotatable Bonds
0
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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