Molecule

ID:85103

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Br₂O
Molecular Mass
320.02038
Exact Mass
317.925489
Charge
0
InChI
InChI=1S/C11H12Br2O/c1-6-4-7(2)9(8(3)5-6)10(14)11(12)13/h4-5,11H,1-3H3
InChIKey
JBCPUOWQEWCGKH-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)C(=O)C(Br)Br
Isomeric Smiles
O=C(c1c(cc(cc1C)C)C)C(Br)Br
Calculated Properties
JChem
Acid pKa
15.161002
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8278005
LogD (pH = 7.4)
3.8278005
Log P
3.8278005
Molar Refractivity
67.1934
Polarizability
24.937916
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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