Molecule

ID:23908

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C14H14N2O.C2H4O2/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13;1-2(3)4/h1-7,9,11,16H,8,15H2;1H3,(H,3,4)
InChIKey
VFVKIGUQIDGHEO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NCC(c1c[nH]c2c1cccc2)c1ccco1
Isomeric Smiles
c1(c2c([nH]c1)cccc2)C(c1ccco1)CN.O=C(O)C
Calculated Properties
JChem
Acid pKa
16.1703
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.0426751
LogD (pH = 7.4)
-0.0049043507
Log P
1.9311101
Molar Refractivity
67.3856
Polarizability
27.166656
Polar Surface Area
54.95
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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