Molecule

ID:41154

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrO₂
Molecular Mass
277.11336
Exact Mass
275.97859153
Charge
0
InChI
InChI=1S/C13H9BrO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
InChIKey
UTHDVFIFIMWTJQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(c2ccc(cc2)Br)cc1)O
Calculated Properties
JChem
Acid pKa
4.0711694
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6055222
LogD (pH = 7.4)
0.9299688
Log P
4.046807
Molar Refractivity
66.0732
Polarizability
26.282658
Polar Surface Area
37.3
Rotatable Bonds
2
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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