Molecule

ID:29924

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₄
Molecular Mass
228.5893
Exact Mass
227.99378433
Charge
0
InChI
InChI=1S/C8H5ClN2O4/c9-4-1-5-8(6(2-4)11(13)14)15-3-7(12)10-5/h1-2H,3H2,(H,10,12)
InChIKey
PHVYJBIAHFOQLG-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(cc2[N+](=O)[O-])Cl
Isomeric Smiles
O1CC(=O)Nc2c1c(cc(c2)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.215497
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.298642
LogD (pH = 7.4)
1.2985797
Log P
1.2986428
Molar Refractivity
52.9546
Polarizability
19.146551
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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