Molecule
ID:81529
General Information
Molecular Formula
C₇H₃Br₂NO
Molecular Mass
276.91282
Exact Mass
274.85813772
Charge
0
InChI
InChI=1S/C7H3Br2NO/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2,11H
InChIKey
ZBEHUYDPUNXYLL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)cc(cc1Br)Br
Isomeric Smiles
N#Cc1c(cc(cc1O)Br)Br
Calculated Properties
JChem
Acid pKa
6.8601985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0448873
LogD (pH = 7.4)
2.4253476
Log P
3.063282
Molar Refractivity
49.0061
Polarizability
18.779566
Polar Surface Area
44.02
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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