Molecule
ID:121156
General Information
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-9-12(13)11(15-14-9)8-7-10-5-3-2-4-6-10/h2-8H,13H2,1H3/b8-7+
InChIKey
AYACQMBOAGPRAP-BQYQJAHWSA-N
Canonic Smiles
Nc1c(C)noc1/C=C/c1ccccc1
Isomeric Smiles
c1(c(onc1C)/C=C/c1ccccc1)N
Calculated Properties
JChem
Acid pKa
19.933865
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.900063
LogD (pH = 7.4)
1.9000775
Log P
1.9000776
Molar Refractivity
62.1242
Polarizability
22.390999
Polar Surface Area
52.05
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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