Molecule

ID:37211

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₃
Molecular Mass
307.13934
Exact Mass
305.98915621
Charge
0
InChI
InChI=1S/C14H11BrO3/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
VSTNSBIMTYJAGR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
c1cc(ccc1OCc1ccc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3563313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7943695
LogD (pH = 7.4)
1.0451074
Log P
3.9663832
Molar Refractivity
72.0128
Polarizability
27.55445
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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