Molecule

ID:115034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c1-9-5-6-14(10(2)7-9)16-12(4)13(8-17)11(3)15-16/h5-8H,1-4H3
InChIKey
DIPLHWFWQJMQFR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1C)c1ccc(cc1C)C
Isomeric Smiles
n1(nc(c(c1C)C=O)C)c1c(cc(cc1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1290514
LogD (pH = 7.4)
3.1293373
Log P
3.129341
Molar Refractivity
70.8273
Polarizability
26.366468
Polar Surface Area
34.89
Rotatable Bonds
2
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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