Molecule

ID:76175

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₆N₃O
Molecular Mass
421.92148
Exact Mass
418.87202794
Charge
0
InChI
InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKey
QRHHZFRCJDAUNA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Isomeric Smiles
O(c1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.4929867
LogD (pH = 7.4)
6.4929867
Log P
6.4929867
Molar Refractivity
104.6739
Polarizability
35.49416
Polar Surface Area
47.9
Rotatable Bonds
4
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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