Molecule

ID:36090

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11(13)14/h3-5,12H,1-2H3,(H,13,14)
InChIKey
ITMIUTVFOTYMOJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1[nH]c(c2C)C
Isomeric Smiles
[nH]1c(c(c2c1c(ccc2)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.1200206
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.48466945
LogD (pH = 7.4)
-0.92202914
Log P
2.4425735
Molar Refractivity
54.5916
Polarizability
21.388592
Polar Surface Area
53.09
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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