Molecule

ID:76452

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄
Molecular Mass
227.60124
Exact Mass
226.99853536
Charge
0
InChI
InChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)
InChIKey
PXHIUBAKYZFXKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
Isomeric Smiles
O=C(/C=C/c1cc(ccc1[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
3.1679902
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.37281176
LogD (pH = 7.4)
-0.77079
Log P
2.6801152
Molar Refractivity
55.1894
Polarizability
20.089327
Polar Surface Area
83.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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