Molecule
ID:120067
General Information
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c15-14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,13,15H,3,5,7H2/b14-11-
InChIKey
KQJSIMCYBGAJEF-KAMYIIQDSA-N
Canonic Smiles
O/N=C\1/CCCc2c1[nH]c1c2cccc1
Isomeric Smiles
c12[nH]c3c(c1CCC/C/2=N/O)cccc3
Calculated Properties
JChem
Acid pKa
12.673278
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3082721
LogD (pH = 7.4)
2.3093514
Log P
2.3093677
Molar Refractivity
59.1124
Polarizability
23.52476
Polar Surface Area
48.38
Rotatable Bonds
0
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
No Data Available
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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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