Molecule

ID:46870

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrCl₂NO
Molecular Mass
341.07154
Exact Mass
338.9792315
Charge
0
InChI
InChI=1S/C12H15BrClNO.ClH/c1-7-5-10(11(13)8(2)12(7)14)16-9-3-4-15-6-9;/h5,9,15H,3-4,6H2,1-2H3;1H
InChIKey
WNFGOHGQUATPKR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CCNC2)c(c(c1Cl)C)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OC1CCNC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5695721
LogD (pH = 7.4)
1.0796391
Log P
3.7990131
Molar Refractivity
70.3222
Polarizability
27.374704
Polar Surface Area
21.26
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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