Molecule
ID:69224
General Information
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c13-10-3-7-12(8-4-10)9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2
InChIKey
MAXMUBIIZUKOJF-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)c1ccncc1
Isomeric Smiles
N1(CCC(=O)CC1)c1ccncc1
Calculated Properties
JChem
Acid pKa
18.64799
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.13678373
LogD (pH = 7.4)
-0.011041964
Log P
0.84658056
Molar Refractivity
50.8051
Polarizability
19.113182
Polar Surface Area
33.2
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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