Molecule

ID:113722

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-8-5-9(13)6-11(14)12(8)7-10-3-2-4-15-10/h2-6,13H,7H2,1H3
InChIKey
IQOXIXHQSYCPPY-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)n(c(=O)c1)Cc1ccco1
Isomeric Smiles
n1(c(=O)cc(cc1C)O)Cc1occc1
Calculated Properties
JChem
Acid pKa
8.62438
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82799095
LogD (pH = 7.4)
0.80316156
Log P
0.82831687
Molar Refractivity
57.6569
Polarizability
20.72363
Polar Surface Area
53.68
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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