Molecule

ID:69873

General Information
Structure
Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKey
TZIAZLUAMDLDJF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1ccccc1Br
Isomeric Smiles
CC(=O)Cc1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
15.010338
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7093723
LogD (pH = 7.4)
2.7093723
Log P
2.7093723
Molar Refractivity
48.5395
Polarizability
18.69345
Polar Surface Area
17.07
Rotatable Bonds
2
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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