Molecule

ID:113414

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O
Molecular Mass
252.31104
Exact Mass
252.12626314
Charge
0
InChI
InChI=1S/C16H16N2O/c1-12-6-8-13(9-7-12)10-18-15-5-3-2-4-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3
InChIKey
HGWWVTNFOCMXDS-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1Cc1ccc(cc1)C)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CO)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.969608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9804943
LogD (pH = 7.4)
3.0262725
Log P
3.0268912
Molar Refractivity
75.6619
Polarizability
30.275137
Polar Surface Area
38.05
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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