Molecule

ID:35734

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈BrNO
Molecular Mass
260.17072
Exact Mass
259.0571762
Charge
0
InChI
InChI=1S/C11H18BrNO/c1-9(12)11(14)13-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,13,14)
InChIKey
ZMSWJQNUQIADHR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)NCCC1=CCCCC1
Isomeric Smiles
C(=O)(NCCC1=CCCCC1)C(Br)C
Calculated Properties
JChem
Acid pKa
13.54331
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.56031
LogD (pH = 7.4)
2.5603094
Log P
2.56031
Molar Refractivity
62.8662
Polarizability
23.916912
Polar Surface Area
29.1
Rotatable Bonds
4
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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