Molecule

ID:89591

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₃
Molecular Mass
307.13934
Exact Mass
305.98915621
Charge
0
InChI
InChI=1S/C14H11BrO3/c1-18-13-6-5-10(8-12(13)15)9-3-2-4-11(7-9)14(16)17/h2-8H,1H3,(H,16,17)
InChIKey
AAYOTNRWOUSBAC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)c1cccc(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cc(ccc1)c1cc(c(cc1)OC)Br
Calculated Properties
JChem
Acid pKa
3.9987469
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3784506
LogD (pH = 7.4)
0.7293472
Log P
3.8891354
Molar Refractivity
72.5364
Polarizability
28.834356
Polar Surface Area
46.53
Rotatable Bonds
3
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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