Molecule

ID:50565

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-6(11)7-4-5-8(12-2)9(10-7)13-3/h4-5H,1-3H3
InChIKey
XNEPIRBDNGNMDZ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(ccc1OC)C(=O)C
Isomeric Smiles
c1c(nc(c(c1)OC)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
15.099621
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9781832
LogD (pH = 7.4)
0.9781862
Log P
0.97818625
Molar Refractivity
47.1718
Polarizability
18.244179
Polar Surface Area
48.42
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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