Molecule

ID:45925

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-2-8-3-4-11(10(12)5-8)14-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3
InChIKey
VEALANXYYPUGHQ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)Br)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)CC)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.22927526
LogD (pH = 7.4)
1.8868362
Log P
3.066156
Molar Refractivity
60.2118
Polarizability
23.682722
Polar Surface Area
21.26
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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