Molecule

ID:71769

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₂
Molecular Mass
296.3636
Exact Mass
296.15247789
Charge
0
InChI
InChI=1S/C16H16N2.C2H4O2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16;1-2(3)4/h1-9,11,14,18H,10,17H2;1H3,(H,3,4)
InChIKey
QBNCPHNWTIIETL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NCC(c1c[nH]c2c1cccc2)c1ccccc1
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C(CN)c1ccccc1.O=C(O)C
Calculated Properties
JChem
Acid pKa
16.608326
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.016337065
LogD (pH = 7.4)
0.7944413
Log P
2.9852142
Molar Refractivity
74.9395
Polarizability
30.418797
Polar Surface Area
41.81
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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