Molecule

ID:35535

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-12-8-4-3-7(10-6-11)5-9(8)13-2/h3-5H,1-2H3
InChIKey
NYTBFFZQIRSGLL-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)OC)OC
Isomeric Smiles
C(=Nc1cc(c(cc1)OC)OC)=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5674589
LogD (pH = 7.4)
1.5674589
Log P
1.5674589
Molar Refractivity
48.0564
Polarizability
17.707758
Polar Surface Area
47.89
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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