Molecule

ID:84242

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrCl₂NO₃
Molecular Mass
379.0334
Exact Mass
376.92211055
Charge
0
InChI
InChI=1S/C13H10BrCl2NO3/c1-7-8(6-19-11(18)5-14)13(17-20-7)12-9(15)3-2-4-10(12)16/h2-4H,5-6H2,1H3
InChIKey
QRBICKMAVVVVLT-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)OCc1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1751313
LogD (pH = 7.4)
4.1751323
Log P
4.1751323
Molar Refractivity
80.7276
Polarizability
31.957554
Polar Surface Area
52.33
Rotatable Bonds
4
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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