Molecule

ID:26105

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-7H,1-3H3
InChIKey
FHSPPZIJAYIURQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)c(c(c1)OC)OC(C)C
Isomeric Smiles
c1(c(cc(cc1OC)C=O)Br)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9125412
LogD (pH = 7.4)
2.9125412
Log P
2.9125412
Molar Refractivity
62.3586
Polarizability
23.80493
Polar Surface Area
35.53
Rotatable Bonds
4
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
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References
Bioactivity
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