Molecule

ID:12855

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-6-7(2)12-10-4-3-8(11(13)14)5-9(6)10/h3-5,12H,1-2H3,(H,13,14)
InChIKey
KHJGIMZYCBPOBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c(C)c([nH]2)C
Isomeric Smiles
[nH]1c(c(c2c1ccc(c2)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.9747837
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5770978
LogD (pH = 7.4)
-0.88940746
Log P
2.4425735
Molar Refractivity
54.5916
Polarizability
21.384087
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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