Molecule

ID:72306

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₂
Molecular Mass
292.128
Exact Mass
290.98949057
Charge
0
InChI
InChI=1S/C13H10BrNO2/c14-8-4-6-9(7-5-8)15-12(16)10-2-1-3-11(10)13(15)17/h4-7H,1-3H2
InChIKey
HFMUIXVEHQWNEK-UHFFFAOYSA-N
Canonic Smiles
O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCC2
Isomeric Smiles
c1c(ccc(c1)Br)N1C(=O)C2=C(C1=O)CCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7864175
LogD (pH = 7.4)
2.7864277
Log P
2.786428
Molar Refractivity
67.1615
Polarizability
25.612621
Polar Surface Area
37.38
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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