Molecule

ID:83967

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇Br₂NO₆
Molecular Mass
503.13868
Exact Mass
500.94226127
Charge
0
InChI
InChI=1S/C18H17Br2NO6/c1-25-13-8-10(9-14(26-2)18(13)27-3)15(19)16(20)17(22)11-6-4-5-7-12(11)21(23)24/h4-9,15-16H,1-3H3
InChIKey
YORKZNKZVMOYNA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(C(C(=O)c1ccccc1[N+](=O)[O-])Br)Br
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)C(C(c1cc(c(c(c1)OC)OC)OC)Br)Br)[O-]
Calculated Properties
JChem
Acid pKa
13.631683
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.5668845
LogD (pH = 7.4)
4.566884
Log P
4.5668845
Molar Refractivity
107.2667
Polarizability
40.66846
Polar Surface Area
90.58
Rotatable Bonds
8
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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