Molecule

ID:21747

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₃
Molecular Mass
307.13934
Exact Mass
305.98915621
Charge
0
InChI
InChI=1S/C14H11BrO3/c15-12-8-11(10-4-2-1-3-5-10)6-7-13(12)18-9-14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
ZFHOSCKBZZRRJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1Br)c1ccccc1
Isomeric Smiles
c1(cc(c(OCC(=O)O)cc1)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.941892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1943038
LogD (pH = 7.4)
0.2284398
Log P
3.7095358
Molar Refractivity
71.3648
Polarizability
28.860357
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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