Molecule

ID:113911

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₂
Molecular Mass
268.31044
Exact Mass
268.12117776
Charge
0
InChI
InChI=1S/C16H16N2O2/c19-15(20)11-18-10-7-12-3-1-2-4-14(12)16(18)13-5-8-17-9-6-13/h1-6,8-9,16H,7,10-11H2,(H,19,20)
InChIKey
JETLFCDYFDODBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCc2c(C1c1ccncc1)cccc2
Isomeric Smiles
N1(C(c2c(CC1)cccc2)c1ccncc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.3669771
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7290812
LogD (pH = 7.4)
-0.7461564
Log P
-0.7275824
Molar Refractivity
76.1208
Polarizability
29.450535
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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