Molecule

ID:60036

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-8-1-2-9-7(5-8)3-4-12(9)6-10(13)14/h1-5H,6H2,(H,13,14)
InChIKey
RVDSTBFKTGJQCS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc2c1ccc(c2)Br
Isomeric Smiles
n1(c2c(cc1)cc(cc2)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.325243
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.38354638
LogD (pH = 7.4)
-0.878211
Log P
2.54242
Molar Refractivity
55.7486
Polarizability
22.4934
Polar Surface Area
42.23
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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