Geometry & MOs

Info

ID:	125509
PubChem CID:	50927464
Reduced:	SO3N4C22H28 (1)
Stoich.:	AB3C4D22E28 (1)
Weight, g/mol:	456.183127
ΔH_f, kcal/mol:	-94.28
Dipole, Da:	6.19
IP(EA), eV:	-8.55(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1NC(=O)CSC2=NC3=C(C(=O)N2CCC(C)C)NC(=C3)C

DOS

IR

Vibrations