Molecule

ID:35782

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₃
Molecular Mass
296.32054
Exact Mass
296.11609238
Charge
0
InChI
InChI=1S/C17H16N2O3/c1-10-4-7-16(22-3)15(8-10)19-11(2)18-13-9-12(17(20)21)5-6-14(13)19/h4-9H,1-3H3,(H,20,21)
InChIKey
HGBKWMACDGRKBI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1c(C)nc2c1ccc(c2)C(=O)O)C
Isomeric Smiles
n1(c(nc2c1ccc(C(=O)O)c2)C)c1c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
2.3273003
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8612589
LogD (pH = 7.4)
-0.25998455
Log P
0.9590533
Molar Refractivity
93.1634
Polarizability
33.29758
Polar Surface Area
64.35
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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