Molecule

ID:37455

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₄
Molecular Mass
309.316
Exact Mass
309.10010797
Charge
0
InChI
InChI=1S/C18H15NO4/c1-22-17-8-4-13(5-9-18(20)21)10-15(17)12-23-16-6-2-14(11-19)3-7-16/h2-10H,12H2,1H3,(H,20,21)/b9-5-
InChIKey
NUIQTDIYZOHOCV-UITAMQMPSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCc1cc(/C=C\C(=O)O)ccc1OC
Isomeric Smiles
c1cc(c(cc1/C=C\C(=O)O)COc1ccc(cc1)C#N)OC
Calculated Properties
JChem
Acid pKa
3.1897366
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.114385
LogD (pH = 7.4)
-0.045917742
Log P
3.401313
Molar Refractivity
86.3205
Polarizability
32.64915
Polar Surface Area
79.55
Rotatable Bonds
6
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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