Molecule

ID:10309

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄
Molecular Mass
227.60124
Exact Mass
226.99853536
Charge
0
InChI
InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
IHTLKLSRRSWIGD-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
C(=C\C(=O)O)/c1c(Cl)ccc([N+](=O)[O-])c1
Calculated Properties
JChem
Acid pKa
3.0837228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29441434
LogD (pH = 7.4)
-0.783653
Log P
2.6801152
Molar Refractivity
54.1852
Polarizability
20.091763
Polar Surface Area
80.44
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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