Geometry & MOs

Info

ID:

192057

PubChem CID:

78221368

Reduced:

SN5O5C27H32 (1)

Stoich.:

AB5C5D27E32 (1)

Weight, g/mol:

508.165465

ΔHf, kcal/mol:

-118.03

Dipole, Da:

1.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.895023

Charge, e:

 1

Chem-info

IUPAC name:

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)SCC(=O)NCCC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations