Molecule
ID:75783
General Information
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-2-11-9(12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H,11,12)
InChIKey
JXFKDGIMTQHLIT-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)NCC
Calculated Properties
JChem
Acid pKa
14.797699
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1731226
LogD (pH = 7.4)
2.1731226
Log P
2.1731226
Molar Refractivity
52.4045
Polarizability
19.660969
Polar Surface Area
29.1
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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