Geometry & MOs

Info

ID:

425501

PubChem CID:

135126556

Reduced:

SF2O3N5H29C32 (1)

Stoich.:

AB2C3D5E29F32 (1)

Weight, g/mol:

601.195917

ΔHf, kcal/mol:

-95.62

Dipole, Da:

3.77

IP(EA), eV:

 -8.91(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4aS,7aS)-2-benzamido-7a-[5-[(Z)-2-(5-cyanopyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2CSC(=NC2(C1)C3=C(C=CC(=C3)/C=C(/C4=NC=C(C=C4)C#N)\F)F)NC(=O)C5=CC=CC=C5

DOS

IR

Vibrations