Molecule

ID:55027

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrClNO
Molecular Mass
252.53604
Exact Mass
250.97125366
Charge
0
InChI
InChI=1S/C8H10BrNO.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4H,5-6,10H2;1H
InChIKey
NYTNYFFFMUXATL-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(cc1)Br.Cl
Isomeric Smiles
c1(Br)ccc(cc1)OCCN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1742545
LogD (pH = 7.4)
-0.068616316
Log P
1.7873434
Molar Refractivity
48.0938
Polarizability
18.991163
Polar Surface Area
35.25
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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