Molecule

ID:15044

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)
InChIKey
XYRXQPDMBJNYIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)n(c2c1cccc2)C
Isomeric Smiles
c1(c(n(c2c1cccc2)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3373582
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.005482346
LogD (pH = 7.4)
-1.2650881
Log P
2.1528282
Molar Refractivity
54.4471
Polarizability
21.390596
Polar Surface Area
42.23
Rotatable Bonds
1
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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