Molecule

ID:83191

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H2,10,11)
InChIKey
OIYLTYTXMKZKCR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc2c1OCCO2
Isomeric Smiles
O1c2c(cccc2OCC1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.339879
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33701852
LogD (pH = 7.4)
0.3370191
Log P
0.33701864
Molar Refractivity
46.0938
Polarizability
17.515991
Polar Surface Area
61.55
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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