Molecule

ID:24834

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
InChIKey
QJNNHJVSQUUHHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]c2c1cccc2
Isomeric Smiles
c1(c([nH]c2c1cccc2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.735121
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0763167
LogD (pH = 7.4)
-0.7008972
Log P
1.9093174
Molar Refractivity
53.6018
Polarizability
21.486156
Polar Surface Area
53.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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