Molecule

ID:17080

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7-10(6-13)9-5-8(14-2)3-4-11(9)12-7/h3-6,12H,1-2H3
InChIKey
KDXXXECBTWLZSQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C=O)c([nH]2)C
Isomeric Smiles
c12c([nH]c(c1C=O)C)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
14.03506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8264002
LogD (pH = 7.4)
1.8264002
Log P
1.8264002
Molar Refractivity
55.3414
Polarizability
21.72015
Polar Surface Area
42.09
Rotatable Bonds
2
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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