Molecule

ID:73606

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₂
Molecular Mass
268.31044
Exact Mass
268.12117776
Charge
0
InChI
InChI=1S/C16H16N2O2/c19-16(20)13-8-4-10-17-15(13)18-11-5-9-14(18)12-6-2-1-3-7-12/h1-4,6-8,10,14H,5,9,11H2,(H,19,20)
InChIKey
PINOXEVUPOYFIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCCC1c1ccccc1
Isomeric Smiles
N1(c2c(cccn2)C(=O)O)C(c2ccccc2)CCC1
Calculated Properties
JChem
Acid pKa
2.4140975
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6409146
LogD (pH = 7.4)
0.752493
Log P
1.6864551
Molar Refractivity
77.7232
Polarizability
29.122826
Polar Surface Area
53.43
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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