Molecule

ID:90349

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃NO₃
Molecular Mass
318.53994
Exact Mass
316.9413261
Charge
0
InChI
InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChIKey
XQNAUQUKWRBODG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl
Isomeric Smiles
O(c1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.2256513
LogD (pH = 7.4)
5.2256513
Log P
5.2256513
Molar Refractivity
74.0379
Polarizability
28.331436
Polar Surface Area
55.05
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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