Geometry & MOs

Info

ID:

219020

PubChem CID:

85090376

Reduced:

ClSF2O3N7C22H24 (1)

Stoich.:

ABC2D3E7F22G24 (1)

Weight, g/mol:

541.132785

ΔHf, kcal/mol:

-108.84

Dipole, Da:

5.99

IP(EA), eV:

 -9.36(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[3-(1,1,6,8-tetraoxo-9-phenyl-2,3,4,9-tetrahydropyrimido[6,1-b][1,3]thiazin-5-ium-7-yl)propyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NN(CC(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)C(=S)NC3=NC=C(C=C3)Cl

DOS

IR

Vibrations