Molecule
ID:34064
General Information
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-9(2)11-8-12(15)14(13-11)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChIKey
ZPIBFYQAWPGJNC-UHFFFAOYSA-N
Canonic Smiles
CC(c1nn(c(c1)O)c1ccccc1)C
Isomeric Smiles
n1n(c(cc1C(C)C)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.6863313
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1923513
LogD (pH = 7.4)
2.462573
Log P
3.2196822
Molar Refractivity
59.4468
Polarizability
23.464869
Polar Surface Area
38.05
Rotatable Bonds
2
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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