Molecule
ID:64924
General Information
Molecular Formula
C₇H₄BrNO₂
Molecular Mass
214.01616
Exact Mass
212.94254037
Charge
0
InChI
InChI=1S/C7H4BrNO2/c8-5-3-9-7(10)4-1-2-11-6(4)5/h1-3H,(H,9,10)
InChIKey
YFKFZPQHCJAURO-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c(=O)c2c1occ2
Isomeric Smiles
[nH]1cc(c2occc2c1=O)Br
Calculated Properties
JChem
Acid pKa
11.167998
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7032466
LogD (pH = 7.4)
0.7031818
Log P
0.7032474
Molar Refractivity
43.3609
Polarizability
15.813722
Polar Surface Area
42.24
Rotatable Bonds
0
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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