Molecule

ID:50332

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-3-5-8-6-4-7-9(10(8)12)11(13)14-2/h3-4,6-7H,1,5,12H2,2H3
InChIKey
SYEBUTMQOLXXRU-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cccc(c1N)C(=O)OC
Isomeric Smiles
c1(c(c(CC=C)ccc1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.316612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8963234
LogD (pH = 7.4)
2.896367
Log P
2.8963675
Molar Refractivity
57.071
Polarizability
21.167023
Polar Surface Area
52.32
Rotatable Bonds
4
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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