Molecule

ID:35557

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆BrNO
Molecular Mass
234.13344
Exact Mass
233.04152614
Charge
0
InChI
InChI=1S/C9H16BrNO/c1-2-8(10)9(12)11-7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKey
WBRJZNYXASAEPH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NC1CCCC1)Br
Isomeric Smiles
C(=O)(NC1CCCC1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.324303
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3622153
LogD (pH = 7.4)
2.3622148
Log P
2.3622153
Molar Refractivity
52.5304
Polarizability
20.537476
Polar Surface Area
29.1
Rotatable Bonds
3
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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