Molecule

ID:70895

General Information
Structure
MolImage
Molecular Formula
C₇H₃Cl₂NO₄
Molecular Mass
236.00902
Exact Mass
234.94391294
Charge
0
InChI
InChI=1S/C7H3Cl2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
PCIHIUCCINHORT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1Cl)C(=O)O)Cl
Isomeric Smiles
C(=O)(c1c(c(ccc1Cl)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
1.5490241
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.61109024
LogD (pH = 7.4)
-0.7484994
Log P
2.7789023
Molar Refractivity
49.2443
Polarizability
18.695625
Polar Surface Area
80.44
Rotatable Bonds
2
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
References
Bioactivity
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