Geometry & MOs

Info

ID:

219030

PubChem CID:

85090389

Reduced:

NS2F3O5C25H26 (1)

Stoich.:

AB2C3D5E25F26 (1)

Weight, g/mol:

542.128034

ΔHf, kcal/mol:

-320.38

Dipole, Da:

11.04

IP(EA), eV:

 -9.84(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-(1H-pyrazolo[3,4-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

CC1CC2C3CC(C4=CC(=O)C=CC4C3(C(CC2C1(C(=O)SCF)OC(=O)C5=CN=C(S5)C)O)F)F

DOS

IR

Vibrations