Molecule

ID:10204

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
InChIKey
JUQKVXRLRKKRPL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cccnc1
Isomeric Smiles
C(C(=O)c1cnccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.42278
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5795042
LogD (pH = 7.4)
0.2951563
Log P
0.35134342
Molar Refractivity
45.4171
Polarizability
17.65337
Polar Surface Area
56.26
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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