Molecule

ID:29920

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrClNO₂
Molecular Mass
292.55684
Exact Mass
290.96616828
Charge
0
InChI
InChI=1S/C10H11BrClNO2/c1-10(2,11)9(15)13-7-5-6(12)3-4-8(7)14/h3-5,14H,1-2H3,(H,13,15)
InChIKey
NAQCIAHQQWNVRY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)(C)C)Nc1cc(Cl)ccc1O
Isomeric Smiles
C(=O)(C(C)(C)Br)Nc1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
8.23514
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2350118
LogD (pH = 7.4)
3.1769862
Log P
3.2358048
Molar Refractivity
64.6506
Polarizability
24.230686
Polar Surface Area
49.33
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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