Molecule

ID:86556

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄
Molecular Mass
208.17082
Exact Mass
208.04840675
Charge
0
InChI
InChI=1S/C9H8N2O4/c1-5-7(9(12)13-2)8(15-11-5)6-3-4-10-14-6/h3-4H,1-2H3
InChIKey
DHPRMYPNMBXVMX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)noc1c1ccno1
Isomeric Smiles
o1c(c(c(n1)C)C(=O)OC)c1ccno1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.32441103
LogD (pH = 7.4)
0.32441136
Log P
0.32441136
Molar Refractivity
50.45
Polarizability
19.557467
Polar Surface Area
78.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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