Molecule
ID:50774
General Information
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-2-13-9(12)8-7(6-11)4-3-5-10-8/h3-6H,2H2,1H3
InChIKey
SZRBURRVCCJZEU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncccc1C=O
Isomeric Smiles
c1(C(=O)OCC)c(C=O)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0141864
LogD (pH = 7.4)
1.0142107
Log P
1.0142109
Molar Refractivity
46.887
Polarizability
17.637455
Polar Surface Area
56.26
Rotatable Bonds
4
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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