Molecule

ID:87241

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9(11)8-5-3-2-4-7(8)6-12/h2-5,9H,1H3
InChIKey
JRQLPSBWLFECAY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1C#N)Br
Isomeric Smiles
N#Cc1c(cccc1)C(C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
18.74222
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.437913
LogD (pH = 7.4)
2.437913
Log P
2.437913
Molar Refractivity
55.229
Polarizability
21.240269
Polar Surface Area
50.09
Rotatable Bonds
3
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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