Molecule
ID:70310
General Information
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3
InChIKey
FGSIUBWPZRBMOC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1N)Br
Isomeric Smiles
C(=O)(c1c(c(ccc1)Br)N)OC
Calculated Properties
JChem
Acid pKa
16.98973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5665333
LogD (pH = 7.4)
2.5665493
Log P
2.5665495
Molar Refractivity
50.4065
Polarizability
18.804514
Polar Surface Area
52.32
Rotatable Bonds
2
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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