Molecule

ID:52375

General Information
Structure
MolImage
Molecular Formula
C₇H₃Cl₂NO₄
Molecular Mass
236.00902
Exact Mass
234.94391294
Charge
0
InChI
InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKey
AUAXYMOBWXOEQD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(c(c1)C(=O)O)Cl
Isomeric Smiles
C(=O)(c1c(c(cc(c1)Cl)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
2.3563483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21543458
LogD (pH = 7.4)
-0.73747635
Log P
2.7789023
Molar Refractivity
49.2443
Polarizability
18.673433
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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