Molecule

ID:84585

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉BrClNS
Molecular Mass
408.78286
Exact Mass
407.01101029
Charge
0
InChI
InChI=1S/C19H19BrClNS/c20-18-14-10-17(23-16-8-6-15(21)7-9-16)19(18)22(12-14)11-13-4-2-1-3-5-13/h1-9,14,17-19H,10-12H2
InChIKey
RUXRATSOLYSMAL-UHFFFAOYSA-N
Canonic Smiles
BrC1C2CN(C1C(C2)Sc1ccc(cc1)Cl)Cc1ccccc1
Isomeric Smiles
N1(C2C(Sc3ccc(cc3)Cl)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1946843
LogD (pH = 7.4)
4.948387
Log P
5.5866275
Molar Refractivity
103.3474
Polarizability
40.372864
Polar Surface Area
3.24
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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