Molecule
ID:35550
General Information
Molecular Formula
C₈H₁₆BrNO
Molecular Mass
222.12274
Exact Mass
221.04152614
Charge
0
InChI
InChI=1S/C8H16BrNO/c1-4-7(9)8(11)10(5-2)6-3/h7H,4-6H2,1-3H3
InChIKey
HCCISENHKZNNDZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)N(CC)CC)Br
Isomeric Smiles
C(=O)(N(CC)CC)C(Br)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9448054
LogD (pH = 7.4)
1.9448054
Log P
1.9448054
Molar Refractivity
50.5111
Polarizability
19.423153
Polar Surface Area
20.31
Rotatable Bonds
4
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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