Molecule

ID:88865

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
QSHLXVTVXQTHBS-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cccc(c1)Br
Isomeric Smiles
O=C(c1cc(ccc1)Br)CC
Calculated Properties
JChem
Acid pKa
16.56717
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.000182
LogD (pH = 7.4)
3.000182
Log P
3.000182
Molar Refractivity
48.7105
Polarizability
18.675459
Polar Surface Area
17.07
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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