Molecule

ID:75385

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKey
ODONURMUGHIPAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1N)Br
Isomeric Smiles
OC(=O)/C=C/c1c(cc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
2.6349106
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19315064
LogD (pH = 7.4)
-1.2598907
Log P
1.5286067
Molar Refractivity
55.3831
Polarizability
20.211264
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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