Molecule

ID:37239

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Br₂O₃
Molecular Mass
386.0354
Exact Mass
383.89966818
Charge
0
InChI
InChI=1S/C14H10Br2O3/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(16)7-12(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
YGIGHQLIBHLGSW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)COc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1)Br)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5541284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7955558
LogD (pH = 7.4)
1.376633
Log P
4.735136
Molar Refractivity
79.6356
Polarizability
30.547506
Polar Surface Area
46.53
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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