Molecule

ID:43192

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrClNO
Molecular Mass
264.54674
Exact Mass
262.97125366
Charge
0
InChI
InChI=1S/C9H11BrClNO/c1-12(2)5-6-3-7(10)4-8(11)9(6)13/h3-4,13H,5H2,1-2H3
InChIKey
HONZMVUOKSZIHR-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cc(Br)cc(c1O)Cl)C
Isomeric Smiles
c1(c(c(cc(c1)Br)Cl)O)CN(C)C
Calculated Properties
JChem
Acid pKa
6.360047
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.79027164
LogD (pH = 7.4)
1.642725
Log P
1.6489311
Molar Refractivity
59.0092
Polarizability
22.715883
Polar Surface Area
23.47
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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