Molecule

ID:50760

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₄
Molecular Mass
228.5893
Exact Mass
227.99378433
Charge
0
InChI
InChI=1S/C8H5ClN2O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3H2,(H,10,12)
InChIKey
XTFDVLNZVNSPIA-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(c(c2)[N+](=O)[O-])Cl
Isomeric Smiles
c1([N+](=O)[O-])cc2c(NC(=O)CO2)cc1Cl
Calculated Properties
JChem
Acid pKa
11.164215
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2986419
LogD (pH = 7.4)
1.2985718
Log P
1.2986428
Molar Refractivity
52.9546
Polarizability
19.172216
Polar Surface Area
84.15
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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