Molecule

ID:83021

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey
YTLRWVNYANKXOW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)C(=O)N
Isomeric Smiles
O=C(c1cc(cc(c1)OC)OC)N
Calculated Properties
JChem
Acid pKa
13.764651
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50854325
LogD (pH = 7.4)
0.5085437
Log P
0.50854355
Molar Refractivity
48.0628
Polarizability
18.226349
Polar Surface Area
61.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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