Molecule
ID:35551
General Information
Molecular Formula
C₈H₁₆BrNO
Molecular Mass
222.12274
Exact Mass
221.04152614
Charge
0
InChI
InChI=1S/C8H16BrNO/c1-3-5-6-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
HIIBXFFZNSTIGF-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)C(CC)Br
Isomeric Smiles
C(=O)(NCCCC)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.54262
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3314126
LogD (pH = 7.4)
2.331412
Log P
2.3314126
Molar Refractivity
49.9908
Polarizability
19.42315
Polar Surface Area
29.1
Rotatable Bonds
5
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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