Molecule

ID:20575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO
Molecular Mass
230.10168
Exact Mass
229.01022601
Charge
0
InChI
InChI=1S/C9H12BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKey
YCNZOMMQQZMBKL-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1N)Br
Isomeric Smiles
c1(cc(ccc1OCCC)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6290202
LogD (pH = 7.4)
2.6346593
Log P
2.6347315
Molar Refractivity
54.117
Polarizability
20.453243
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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