Molecule

ID:37229

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₃
Molecular Mass
307.13934
Exact Mass
305.98915621
Charge
0
InChI
InChI=1S/C14H11BrO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
MFCMIELTDWJUDR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)COc1cccc(c1)C(=O)O
Isomeric Smiles
c1ccc(cc1OCc1cc(ccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8373044
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3002086
LogD (pH = 7.4)
0.7215304
Log P
3.9663832
Molar Refractivity
72.0128
Polarizability
27.55498
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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