Molecule
ID:75580
General Information
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H2,10,11)
InChIKey
YHMZDFBWPAFJOJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Br)C(=O)N
Isomeric Smiles
Brc1c(cc(cc1)C(=O)N)OC
Calculated Properties
JChem
Acid pKa
13.948615
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4349674
LogD (pH = 7.4)
1.4349676
Log P
1.4349675
Molar Refractivity
49.2224
Polarizability
18.617682
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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