Molecule

ID:79196

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂BrCl₂NO₆
Molecular Mass
477.09028
Exact Mass
474.92250447
Charge
0
InChI
InChI=1S/C17H12BrCl2NO6/c18-17(21(24)25,9-26-15(22)11-1-5-13(19)6-2-11)10-27-16(23)12-3-7-14(20)8-4-12/h1-8H,9-10H2
InChIKey
OTTNZJATLQHYQA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)OCC([N+](=O)[O-])(COC(=O)c1ccc(cc1)Cl)Br
Isomeric Smiles
[N+](=O)(C(COC(=O)c1ccc(cc1)Cl)(COC(=O)c1ccc(cc1)Cl)Br)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.0083194
LogD (pH = 7.4)
6.0083194
Log P
6.0083194
Molar Refractivity
101.9175
Polarizability
39.355232
Polar Surface Area
98.42
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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