Molecule

ID:42185

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂NO₄
Molecular Mass
264.06218
Exact Mass
262.97521307
Charge
0
InChI
InChI=1S/C9H7Cl2NO4/c1-16-9(13)3-5-2-6(10)7(11)4-8(5)12(14)15/h2,4H,3H2,1H3
InChIKey
UXNCYKUTRKLPRH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
Isomeric Smiles
c1(c(cc(c(c1)CC(=O)OC)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
Acid pKa
19.025959
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9049616
LogD (pH = 7.4)
2.9049616
Log P
2.9049616
Molar Refractivity
59.069
Polarizability
22.504639
Polar Surface Area
72.12
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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