Molecule

ID:113378

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-6-11(7(2)13)9-5-8(14)3-4-10(9)12-6/h3-5,12,14H,1-2H3
InChIKey
VUJJJKGOIKLXIZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(C(=O)C)c([nH]2)C
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
9.112115
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.525546
LogD (pH = 7.4)
1.5173578
Log P
1.5256513
Molar Refractivity
54.6779
Polarizability
21.645924
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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