Molecule

ID:75792

General Information
Structure
MolImage
Molecular Formula
C₈H₇BBrNO₂
Molecular Mass
239.86168
Exact Mass
238.97532087
Charge
0
InChI
InChI=1S/C8H7BBrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11-13H
InChIKey
KLQBMECATXATSZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c([nH]1)c(Br)ccc2)O
Isomeric Smiles
Brc1c2c(ccc1)cc([nH]2)B(O)O
Calculated Properties
JChem
Acid pKa
9.094078
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.47559
LogD (pH = 7.4)
2.4670517
Log P
2.4757
Molar Refractivity
48.5661
Polarizability
21.48675
Polar Surface Area
56.25
Rotatable Bonds
1
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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