Molecule

ID:42181

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₂
Molecular Mass
268.31044
Exact Mass
268.12117776
Charge
0
InChI
InChI=1S/C16H16N2O2/c1-10-5-6-11-14(9-10)20-13-4-2-3-12(18-8-7-17)15(13)16(11)19/h2-6,9,18H,7-8,17H2,1H3
InChIKey
KTGBLLOMONQARX-UHFFFAOYSA-N
Canonic Smiles
NCCNc1cccc2c1c(=O)c1c(o2)cc(cc1)C
Isomeric Smiles
c1(=O)c2c(oc3c1ccc(c3)C)cccc2NCCN
Calculated Properties
JChem
Acid pKa
17.79478
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1809201
LogD (pH = 7.4)
0.8181865
Log P
2.798856
Molar Refractivity
80.0011
Polarizability
30.099335
Polar Surface Area
64.35
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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