Molecule

ID:113025

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-2-12-9-6-4-3-5-10-7(6)8(11)13-9/h3-5,9H,2H2,1H3
InChIKey
UGVRYNSAVSJNGS-UHFFFAOYSA-N
Canonic Smiles
CCOC1OC(=O)c2c1cccn2
Isomeric Smiles
O1C(=O)c2c(C1OCC)cccn2
Calculated Properties
JChem
Acid pKa
14.83186
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3317837
LogD (pH = 7.4)
1.3318378
Log P
1.3318385
Molar Refractivity
44.6387
Polarizability
17.539206
Polar Surface Area
48.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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