Molecule
ID:16187
General Information
Molecular Formula
C₇H₁₂BrNO
Molecular Mass
206.08028
Exact Mass
205.01022601
Charge
0
InChI
InChI=1S/C7H12BrNO/c8-5-7(10)9-6-3-1-2-4-6/h6H,1-5H2,(H,9,10)
InChIKey
KVESMOYKDNWRSD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NC1CCCC1
Isomeric Smiles
C(=O)(NC1CCCC1)CBr
Calculated Properties
JChem
Acid pKa
13.176338
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2709286
LogD (pH = 7.4)
1.270928
Log P
1.2709286
Molar Refractivity
43.5125
Polarizability
16.924093
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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