Molecule

ID:37953

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-12-6(7)3/h4H2,1-3H3
InChIKey
OQRHVDXUJAQVNT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0290014
LogD (pH = 7.4)
1.0290076
Log P
1.0290077
Molar Refractivity
44.0151
Polarizability
16.18735
Polar Surface Area
52.33
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
No Data Available
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Molecule Details
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References
Bioactivity
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