Geometry & MOs

Info

ID:

433460

PubChem CID:

135173597

Reduced:

SN2O3C23H26 (1)

Stoich.:

AB2C3D23E26 (1)

Weight, g/mol:

959.363394

ΔHf, kcal/mol:

-9.29

Dipole, Da:

5.77

IP(EA), eV:

 -8.67(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC1SN[C@H]2C[C@H](C=C2)COC3=COC(=CC3=O)CN4CC5=CC=CC=C5C4

DOS

IR

Vibrations