Molecule

ID:86168

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₃N₂O₃
Molecular Mass
333.55458
Exact Mass
331.95222513
Charge
0
InChI
InChI=1S/C12H7Cl3N2O3/c13-12(14,15)11(18)10-6-3-7-16(10)8-4-1-2-5-9(8)17(19)20/h1-7H
InChIKey
QWRCNOIAGWSYNT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cccn1c1ccccc1[N+](=O)[O-]
Isomeric Smiles
n1(c2c(cccc2)[N+](=O)[O-])c(ccc1)C(=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2586
LogD (pH = 7.4)
3.2586
Log P
3.2586
Molar Refractivity
88.93
Polarizability
29.602278
Polar Surface Area
67.82
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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