Molecule

ID:78621

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂ClNO
Molecular Mass
341.42692
Exact Mass
338.86611556
Charge
0
InChI
InChI=1S/C9H8Br2ClNO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)
InChIKey
CBEUFZMWVYJTDI-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(c(c1)Cl)Br
Isomeric Smiles
N(c1ccc(c(c1)Cl)Br)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
13.200811
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8753567
LogD (pH = 7.4)
3.8753562
Log P
3.875357
Molar Refractivity
65.5792
Polarizability
24.829042
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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