Molecule
ID:71055
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-3-12-9(11)8-4-5-10-7(2)6-8/h4-6H,3H2,1-2H3
InChIKey
WOMYMRWGDVTGQI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccnc(c1)C
Isomeric Smiles
C(=O)(c1cc(ncc1)C)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2298969
LogD (pH = 7.4)
1.2470056
Log P
1.2472285
Molar Refractivity
45.2665
Polarizability
17.462427
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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