Molecule

ID:20570

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrClNO₂
Molecular Mass
282.56202
Exact Mass
280.98181834
Charge
0
InChI
InChI=1S/C9H12BrNO2.ClH/c1-12-4-5-13-9-3-2-7(10)6-8(9)11;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey
JGRGRSCSRKXBBH-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1N)Br.Cl
Isomeric Smiles
c1(cc(ccc1OCCOC)Br)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7032531
LogD (pH = 7.4)
1.7083602
Log P
1.7084258
Molar Refractivity
55.8879
Polarizability
21.214191
Polar Surface Area
44.48
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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