Molecule

ID:54573

General Information
Structure
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-12-9(11)6-4-7-8(10-5-6)14-3-2-13-7/h4-5H,2-3H2,1H3
InChIKey
QVOOFWUQUIZYAS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc2c(c1)OCCO2
Isomeric Smiles
c1(cnc2c(c1)OCCO2)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.866633
LogD (pH = 7.4)
0.8666403
Log P
0.8666404
Molar Refractivity
47.1973
Polarizability
18.263113
Polar Surface Area
57.65
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
No Data Available
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Molecule Details
References
Bioactivity
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