Molecule

ID:79983

General Information
Structure
Molecular Formula
C₁₆H₁₃BrO₄
Molecular Mass
349.17602
Exact Mass
347.9997209
Charge
0
InChI
InChI=1S/C16H13BrO4/c1-19-13-5-3-2-4-10(13)16(18)11-8-14-15(9-12(11)17)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3
InChIKey
BHCZTJFCGPSSMC-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C(=O)c1cc2OCCOc2cc1Br
Isomeric Smiles
O=C(c1cc2c(cc1Br)OCCO2)c1ccccc1OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5568128
LogD (pH = 7.4)
3.5568128
Log P
3.5568128
Molar Refractivity
81.6769
Polarizability
31.61502
Polar Surface Area
44.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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