Molecule

ID:41006

General Information
Structure
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7H,4-5H2
InChIKey
FYSRAGLPXRVAPN-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1cccc(c1)C=O
Isomeric Smiles
O=Cc1cc(OCCBr)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.378062
LogD (pH = 7.4)
2.378062
Log P
2.378062
Molar Refractivity
51.432
Polarizability
19.333618
Polar Surface Area
26.3
Rotatable Bonds
4
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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