Molecule

ID:88362

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO
Molecular Mass
211.05528
Exact Mass
209.96802684
Charge
0
InChI
InChI=1S/C9H7BrO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
InChIKey
ZWEODBMKCBWTTQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c1c(Br)ccc2
Isomeric Smiles
O=C1CCc2cccc(c12)Br
Calculated Properties
JChem
Acid pKa
15.714438
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6053085
LogD (pH = 7.4)
2.6053085
Log P
2.6053085
Molar Refractivity
47.3485
Polarizability
17.975328
Polar Surface Area
17.07
Rotatable Bonds
0
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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