Geometry & MOs

Info

ID:	192058
PubChem CID:	78221369
Reduced:	SN5O5C25H26 (1)
Stoich.:	AB5C5D25E26 (1)
Weight, g/mol:	494.149815
ΔH_f, kcal/mol:	-110.17
Dipole, Da:	1.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.905895
Charge, e:	1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-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)NC4=CC5=C(C=C4)OCCO5

DOS

IR

Vibrations