Molecule

ID:13873

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₂
Molecular Mass
280.32114
Exact Mass
280.12117776
Charge
0
InChI
InChI=1S/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKey
OHIXXNSKBKYWEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(Cc2ccccc2)nc2c1cccc2
Isomeric Smiles
n1(c2c(nc1Cc1ccccc1)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4532385
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8316851
LogD (pH = 7.4)
0.44058236
Log P
1.9226091
Molar Refractivity
79.8118
Polarizability
32.04614
Polar Surface Area
55.12
Rotatable Bonds
5
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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