Molecule
ID:35704
General Information
Molecular Formula
C₇H₁₄BrNO
Molecular Mass
208.09616
Exact Mass
207.02587607
Charge
0
InChI
InChI=1S/C7H14BrNO/c1-4-6(8)7(10)9-5(2)3/h5-6H,4H2,1-3H3,(H,9,10)
InChIKey
XWTJTUDIWUHGOF-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NC(C)C)Br
Isomeric Smiles
C(=O)(NC(C)C)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.342929
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7808964
LogD (pH = 7.4)
1.780896
Log P
1.7808964
Molar Refractivity
45.2846
Polarizability
17.615578
Polar Surface Area
29.1
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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