Molecule

ID:10115

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄
Molecular Mass
227.60124
Exact Mass
226.99853536
Charge
0
InChI
InChI=1S/C9H6ClNO4/c10-7-1-2-8(6(4-12)5-13)9(3-7)11(14)15/h1-6H
InChIKey
NYLPVNGQGLWFEA-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(cc1[N+](=O)[O-])Cl)C=O
Isomeric Smiles
c1c(cc(c(c1)C(C=O)C=O)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
-1.4859482
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6266489
LogD (pH = 7.4)
-1.6267188
Log P
1.5724694
Molar Refractivity
53.936
Polarizability
19.90291
Polar Surface Area
79.96
Rotatable Bonds
4
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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