Geometry & MOs

Info

ID:

179808

PubChem CID:

76534350

Reduced:

ClN5O7C42H47 (1)

Stoich.:

AB5C7D42E47 (1)

Weight, g/mol:

378.07801

ΔHf, kcal/mol:

-165.65

Dipole, Da:

6.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.891385

Charge, e:

 0

Chem-info

IUPAC name:

3-(methoxymethylsulfanylmethyl)-8-morpholin-4-ylsulfonyl-1,2-dihydroimidazo[5,1-d][1,2,3,5]tetrazin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC(=C1NCC(C2=CC=C(C3=NC(=O)C=CC23)O)O)OC)NC(=O)CCC4=CC(=C(C=C4)C5=CC=CC=C5)NC(=O)OC6CC[N+](CC6)(C)C)Cl

DOS

IR

Vibrations