Molecule

ID:78835

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrCl₂N₂O₂
Molecular Mass
378.04864
Exact Mass
375.93809496
Charge
0
InChI
InChI=1S/C13H11BrCl2N2O2/c1-7-10(13(19)17-6-5-14)12(18-20-7)11-8(15)3-2-4-9(11)16/h2-4H,5-6H2,1H3,(H,17,19)
InChIKey
LDDFVSYSSXXNKH-UHFFFAOYSA-N
Canonic Smiles
BrCCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)NCCBr
Calculated Properties
JChem
Acid pKa
13.824947
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7028189
LogD (pH = 7.4)
3.7028189
Log P
3.702819
Molar Refractivity
83.3254
Polarizability
32.171234
Polar Surface Area
55.13
Rotatable Bonds
3
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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