Molecule

ID:115244

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-14-10-4-2-3-8(5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3
InChIKey
LAVUQMHQMVQVBB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1onc(c1)CO
Isomeric Smiles
c1(cc(no1)CO)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
13.719406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0614682
LogD (pH = 7.4)
1.0614684
Log P
1.0614686
Molar Refractivity
55.2706
Polarizability
22.237047
Polar Surface Area
55.49
Rotatable Bonds
3
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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