Molecule

ID:42904

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₂
Molecular Mass
239.06538
Exact Mass
237.96294146
Charge
0
InChI
InChI=1S/C10H7BrO2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10/h2-5H,1H3
InChIKey
QADCPIOQDOBMKS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1oc2c(c1Br)cccc2
Isomeric Smiles
c1(c(c2c(o1)cccc2)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
13.820933
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3787706
LogD (pH = 7.4)
2.3787704
Log P
2.3787706
Molar Refractivity
52.8022
Polarizability
21.2161
Polar Surface Area
30.21
Rotatable Bonds
1
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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