Molecule

ID:61389

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂O
Molecular Mass
252.31104
Exact Mass
252.12626314
Charge
0
InChI
InChI=1S/C16H16N2O/c1-11-7-8-13(9-12(11)2)19-10-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
UMKDQBOTXZSEJU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1C)OCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)COc1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
11.1738405
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8564856
LogD (pH = 7.4)
3.925292
Log P
3.926315
Molar Refractivity
75.4537
Polarizability
30.338968
Polar Surface Area
37.91
Rotatable Bonds
3
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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