Molecule

ID:69964

General Information
Structure
Molecular Formula
C₉H₁₁BrO₃
Molecular Mass
247.08584
Exact Mass
245.98915621
Charge
0
InChI
InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
InChIKey
XAOOZMATJDXDQJ-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cc(cc1OC)Br
Isomeric Smiles
c1(cc(c(c(c1)OC)OC)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2689846
LogD (pH = 7.4)
2.2689846
Log P
2.2689846
Molar Refractivity
53.0704
Polarizability
20.781143
Polar Surface Area
27.69
Rotatable Bonds
3
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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