Molecule

ID:91017

General Information
Structure
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKey
ZKSOJQDNSNJIQW-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)OC
Isomeric Smiles
BrCc1cc(ccc1)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.588312
LogD (pH = 7.4)
2.588312
Log P
2.588312
Molar Refractivity
45.3716
Polarizability
17.371769
Polar Surface Area
9.23
Rotatable Bonds
2
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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