Molecule

ID:80780

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO
Molecular Mass
211.05528
Exact Mass
209.96802684
Charge
0
InChI
InChI=1S/C9H7BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5H2
InChIKey
UXVCSPSWUNMPMT-UHFFFAOYSA-N
Canonic Smiles
O=C1C(Br)Cc2c1cccc2
Isomeric Smiles
O=C1c2c(cccc2)CC1Br
Calculated Properties
JChem
Acid pKa
15.421127
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.505577
LogD (pH = 7.4)
2.505577
Log P
2.505577
Molar Refractivity
47.2524
Polarizability
17.886724
Polar Surface Area
17.07
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
References
Bioactivity
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