Molecule
ID:43938
General Information
Molecular Formula
C₁₁H₉Br₂NO₂
Molecular Mass
347.00266
Exact Mass
344.90000253
Charge
0
InChI
InChI=1S/C11H9Br2NO2/c1-2-16-11(15)10-9(13)7-5-6(12)3-4-8(7)14-10/h3-5,14H,2H2,1H3
InChIKey
HMCUTBIAGPRORJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1Br)cc(cc2)Br
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)Br)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.970172
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8897862
LogD (pH = 7.4)
3.8887753
Log P
3.889799
Molar Refractivity
69.0415
Polarizability
27.520716
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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