Molecule

ID:79964

General Information
Structure
Molecular Formula
C₁₆H₁₃BrO₃
Molecular Mass
333.17662
Exact Mass
332.00480628
Charge
0
InChI
InChI=1S/C16H13BrO3/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKey
AECNFLAZVMSKTC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2OCCCOc2cc1C(=O)c1ccccc1
Isomeric Smiles
O1c2c(cc(c(c2)C(=O)c2ccccc2)Br)OCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7744436
LogD (pH = 7.4)
3.7744436
Log P
3.7744436
Molar Refractivity
80.0791
Polarizability
30.883297
Polar Surface Area
35.53
Rotatable Bonds
2
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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