Molecule

ID:39877

General Information
Structure
MolImage
Molecular Formula
C₆H₅Br₂NO₂
Molecular Mass
282.9174
Exact Mass
280.86870241
Charge
0
InChI
InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
InChIKey
ISQWCRSAYRXYRS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c(c(c1)Br)Br
Isomeric Smiles
c1([nH]c(c(c1)Br)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.008888
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2143507
LogD (pH = 7.4)
2.2052178
Log P
2.2144687
Molar Refractivity
47.7472
Polarizability
18.689608
Polar Surface Area
42.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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