Molecule

ID:117602

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₅
Molecular Mass
222.15434
Exact Mass
222.0276713
Charge
0
InChI
InChI=1S/C9H6N2O5/c12-7(6-2-1-3-15-6)11-9-10-5(4-16-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
NFOOWLWMUWTXGB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)Nc1occ(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2occc2)oc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.912951
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8006606
LogD (pH = 7.4)
-2.5719178
Log P
0.7949519
Molar Refractivity
51.0493
Polarizability
18.439394
Polar Surface Area
105.57
Rotatable Bonds
3
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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