Molecule

ID:24582

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c10-9(12)6-13-8-3-1-7(5-11)2-4-8/h1-5H,6H2,(H2,10,12)
InChIKey
FLPJVCMIKUWSDR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)N
Isomeric Smiles
C(=O)(COc1ccc(C=O)cc1)N
Calculated Properties
JChem
Acid pKa
15.042502
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19911759
LogD (pH = 7.4)
0.1991176
Log P
0.19911759
Molar Refractivity
47.012
Polarizability
17.820704
Polar Surface Area
69.39
Rotatable Bonds
4
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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