Molecule

ID:35722

General Information
Structure
Molecular Formula
C₉H₁₈BrNO
Molecular Mass
236.14932
Exact Mass
235.0571762
Charge
0
InChI
InChI=1S/C9H18BrNO/c1-4-8(10)9(12)11-6-5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKey
UHIXHZQDEYTIBY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCCC(C)C)Br
Isomeric Smiles
C(=O)(NCCC(C)C)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.628207
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6184316
LogD (pH = 7.4)
2.6184313
Log P
2.6184316
Molar Refractivity
54.5394
Polarizability
21.235899
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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