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Aprepitant


  • SKU Code: CH136958
Chemical Name - Aprepitant
Mol Weight - 534.431
Smiles - C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@H]1OCCN(CC(NN2)=NC2=O)[C@@H]1c(cc1)ccc1F
Property Name Property Value
Mol NameAprepitant
Molweight534.431
Monoisotopic Mass534.150187
Clogp2.6841
Clogs-5.056
H Acceptors7
H Donors2
Total Surface Area356.27
Relative Psa0.19934
Polar Surface Area75.19
Druglikeness-2.5657
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.40541
Molecular Flexibility0.41781
Molecular Complexity0.85413
Fragments1
Non H Atoms37
Non Ch Atoms14
Electronegative Atoms14
Stereo Centers3
Rotatable Bonds8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3 Atoms12
Symmetric Atoms10
Amines1
Alkyl Amines1
Basic Nitrogens2
SmilesC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@H]1OCCN(CC(NN2)=NC2=O)[C@@H]1c(cc1)ccc1F
InChIC23H21N4O3F7

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