Geometry & MOs

Info

ID:	125517
PubChem CID:	50927548
Reduced:	SO3N4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	442.167477
ΔH_f, kcal/mol:	-89.67
Dipole, Da:	5.69
IP(EA), eV:	-8.65(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(C=C(N2)C)N=C1SCC(=O)NC3=CC=CC=C3OCC

DOS

IR

Vibrations