Molecule

ID:126262

General Information
Structure
MolImage
Molecular Formula
C₇H₃Br₂NO
Molecular Mass
276.91282
Exact Mass
274.85813772
Charge
0
InChI
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKey
UPMXNNIRAGDFEH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(c(c1)Br)O
Isomeric Smiles
Brc1cc(C#N)cc(Br)c1O
Calculated Properties
JChem
Acid pKa
5.1129975
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5357175
LogD (pH = 7.4)
1.1908317
Log P
3.063282
Molar Refractivity
49.0061
Polarizability
18.786266
Polar Surface Area
44.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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