Molecule
ID:75755
General Information
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c10-8-3-1-2-7(6-8)9(13)11-4-5-12/h1-3,6,12H,4-5H2,(H,11,13)
InChIKey
UEGSPYYXSPOOET-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cccc(c1)Br
Isomeric Smiles
O=C(c1cc(ccc1)Br)NCCO
Calculated Properties
JChem
Acid pKa
14.587496
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1262126
LogD (pH = 7.4)
1.1262127
Log P
1.1262128
Molar Refractivity
53.9482
Polarizability
20.363417
Polar Surface Area
49.33
Rotatable Bonds
3
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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