Molecule

ID:89399

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChIKey
BLZNSXFQRKVFRP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)Br
Isomeric Smiles
Brc1c(cc(cc1)OC)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0977485
LogD (pH = 7.4)
3.0977485
Log P
3.0977485
Molar Refractivity
45.1852
Polarizability
17.395157
Polar Surface Area
9.23
Rotatable Bonds
1
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
References
Bioactivity
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