Molecule

ID:87749

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3
InChIKey
BYMBWCOGISFGJL-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1ccccc1Br)CC
Isomeric Smiles
Brc1c(cccc1)C(=O)N(CC)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7536066
LogD (pH = 7.4)
2.7536068
Log P
2.7536068
Molar Refractivity
62.0498
Polarizability
23.298176
Polar Surface Area
20.31
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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