Molecule

ID:57027

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₂
Molecular Mass
292.128
Exact Mass
290.98949057
Charge
0
InChI
InChI=1S/C13H10BrNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)
InChIKey
CPGMJISXVAOPHO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)C1CC1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5735638
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5377514
LogD (pH = 7.4)
0.11297488
Log P
3.4684024
Molar Refractivity
66.849
Polarizability
26.736052
Polar Surface Area
50.19
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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