Molecule

ID:114201

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c14-11-4-2-8(12-13-11)7-1-3-9-10(5-7)16-6-15-9/h1-5H,6H2,(H,13,14)
InChIKey
GRNPSJYNWCVENO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccc2c(c1)OCO2
Isomeric Smiles
n1nc(ccc1c1cc2c(OCO2)cc1)O
Calculated Properties
JChem
Acid pKa
8.484306
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7225317
LogD (pH = 7.4)
1.6891098
Log P
1.7230048
Molar Refractivity
56.5899
Polarizability
22.565413
Polar Surface Area
64.47
Rotatable Bonds
1
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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