Molecule

ID:86065

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrO₂
Molecular Mass
303.15064
Exact Mass
301.99424159
Charge
0
InChI
InChI=1S/C15H11BrO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H
InChIKey
RBCJPKVEKWAARH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1O
Isomeric Smiles
O=C(c1ccccc1O)/C=C/c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
8.194456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.004642
LogD (pH = 7.4)
4.9413567
Log P
5.0055127
Molar Refractivity
76.4807
Polarizability
28.642544
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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