Molecule

ID:84586

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃BrClNS
Molecular Mass
436.83602
Exact Mass
435.04231042
Charge
0
InChI
InChI=1S/C21H23BrClNS/c1-13-9-18(14(2)8-17(13)23)25-19-10-16-12-24(21(19)20(16)22)11-15-6-4-3-5-7-15/h3-9,16,19-21H,10-12H2,1-2H3
InChIKey
UQFWYIQBXGFENR-UHFFFAOYSA-N
Canonic Smiles
BrC1C2CN(C1C(C2)Sc1cc(C)c(cc1C)Cl)Cc1ccccc1
Isomeric Smiles
N1(C2C(Sc3cc(c(cc3C)Cl)C)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.210458
LogD (pH = 7.4)
5.965925
Log P
6.61347
Molar Refractivity
113.4298
Polarizability
43.892406
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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