Molecule

ID:101263

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-10-6-3-4-13-8(6)5-7(10)9(11)12-2/h3-5H,1-2H3
InChIKey
HLHDMNYTHYLWHL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(n1C)cco2
Isomeric Smiles
c1(n(c2c(c1)occ2)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3888086
LogD (pH = 7.4)
1.3888086
Log P
1.3888086
Molar Refractivity
46.3349
Polarizability
18.605997
Polar Surface Area
44.37
Rotatable Bonds
2
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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