Molecule

ID:62613

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₂
Molecular Mass
292.33184
Exact Mass
292.12117776
Charge
0
InChI
InChI=1S/C18H16N2O2/c21-18(22)17-14-9-3-4-10-15(14)19-20(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-4,6,8-10,16H,5,7,11H2,(H,21,22)
InChIKey
PHBVFAFYPLRGRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2ccccc2nn1C1CCCc2c1cccc2
Isomeric Smiles
n1(c(c2c(n1)cccc2)C(=O)O)C1c2c(CCC1)cccc2
Calculated Properties
JChem
Acid pKa
3.419823
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9981285
LogD (pH = 7.4)
0.66931534
Log P
4.067283
Molar Refractivity
94.9677
Polarizability
33.06761
Polar Surface Area
55.12
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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