Molecule

ID:21110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-8-6-9(12)2-3-11(8)14-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3
InChIKey
AXFHOYQZERTNHG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)OC1CNCC1
Isomeric Smiles
c1(c(cc(cc1)Br)C)OC1CCNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.54913676
LogD (pH = 7.4)
-0.06932392
Log P
2.681547
Molar Refractivity
60.4762
Polarizability
23.677584
Polar Surface Area
21.26
Rotatable Bonds
2
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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