Molecule

ID:52983

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKey
RXZJWVPNFPPSEM-UHFFFAOYSA-N
Canonic Smiles
O=CCCc1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)Br)CCC=O
Calculated Properties
JChem
Acid pKa
17.41114
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6656992
LogD (pH = 7.4)
2.6656992
Log P
2.6656992
Molar Refractivity
48.664
Polarizability
18.693644
Polar Surface Area
17.07
Rotatable Bonds
3
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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