Molecule

ID:65535

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-12-9(11)6-2-3-10-8-7(6)13-4-5-14-8/h2-3H,4-5H2,1H3
InChIKey
JHOPTMDILRUXMP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc2c1OCCO2
Isomeric Smiles
c1cnc2c(c1C(=O)OC)OCCO2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.86661
LogD (pH = 7.4)
0.86664003
Log P
0.8666404
Molar Refractivity
47.1973
Polarizability
18.265457
Polar Surface Area
57.65
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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