Molecule

ID:40335

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Br₂NO₃
Molecular Mass
375.01276
Exact Mass
372.89491715
Charge
0
InChI
InChI=1S/C12H9Br2NO3/c1-2-18-12(17)8-4-6-3-7(13)5-9(14)10(6)15-11(8)16/h3-5H,2H2,1H3,(H,15,16)
InChIKey
UFQHSUUUNALIBY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2cc(Br)cc(c2[nH]c1=O)Br
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2Br)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.769203
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4579258
LogD (pH = 7.4)
3.4579084
Log P
3.457926
Molar Refractivity
76.1168
Polarizability
28.381008
Polar Surface Area
55.4
Rotatable Bonds
3
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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