Geometry & MOs

Info

ID:

433464

PubChem CID:

135173601

Reduced:

SN2O3C22H22 (1)

Stoich.:

AB2C3D22E22 (1)

Weight, g/mol:

796.34069

ΔHf, kcal/mol:

15.51

Dipole, Da:

8.39

IP(EA), eV:

 -8.65(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-2-[4-[4-(3-benzoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CS(=N)C1=CC=C(C=C1)COC2=COC(=CC2=O)CN3CC4=CC=CC=C4C3

DOS

IR

Vibrations