Molecule

ID:65989

General Information
Structure
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-7-8(6-12)11-5-3-2-4-9(11)10-7/h2-5,12H,6H2,1H3
InChIKey
SEKFTKBRYHPGEI-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)nc2n1cccc2
Isomeric Smiles
n12c(nc(c1CO)C)cccc2
Calculated Properties
JChem
Acid pKa
14.612826
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5422739
LogD (pH = 7.4)
0.02687087
Log P
0.04357095
Molar Refractivity
47.2213
Polarizability
17.50558
Polar Surface Area
37.53
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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