Molecule

ID:77932

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6H,1-2,5H2
InChIKey
KPFDABVKWKOIME-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCCO2
Isomeric Smiles
O1c2c(cc(cc2)Br)CCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0687842
LogD (pH = 7.4)
3.0687842
Log P
3.0687842
Molar Refractivity
48.0546
Polarizability
18.508648
Polar Surface Area
9.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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