Molecule

ID:88837

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKey
MMSODGJNFCCKAZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1N)Br
Isomeric Smiles
O=C(c1c(cc(cc1)Br)N)OC
Calculated Properties
JChem
Acid pKa
18.602016
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5665183
LogD (pH = 7.4)
2.566549
Log P
2.5665495
Molar Refractivity
50.4065
Polarizability
18.799967
Polar Surface Area
52.32
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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