Molecule

ID:60771

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O
Molecular Mass
240.30034
Exact Mass
240.12626314
Charge
0
InChI
InChI=1S/C15H16N2O/c1-15(2)8-11-13(12(18)9-15)17-14(16-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKey
WCOSXRWCGAWZNR-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1nc([nH]2)c1ccccc1
Isomeric Smiles
c12nc([nH]c1CC(CC2=O)(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.790273
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9082894
LogD (pH = 7.4)
2.9226801
Log P
2.9244351
Molar Refractivity
81.0663
Polarizability
27.802042
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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