Molecule

ID:70130

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO
Molecular Mass
187.03388
Exact Mass
185.96802684
Charge
0
InChI
InChI=1S/C7H7BrO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey
WPDXAMRGYMDTOV-UHFFFAOYSA-N
Canonic Smiles
Cc1c(O)cccc1Br
Isomeric Smiles
c1(c(c(ccc1)Br)C)O
Calculated Properties
JChem
Acid pKa
9.2937
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.951785
LogD (pH = 7.4)
2.946374
Log P
2.9518545
Molar Refractivity
40.7029
Polarizability
15.51912
Polar Surface Area
20.23
Rotatable Bonds
0
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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