Geometry & MOs

Info

ID:	125504
PubChem CID:	50927355
Reduced:	FSN4O4H21C23 (1)
Stoich.:	ABC4D4E21F23 (1)
Weight, g/mol:	442.167477
ΔH_f, kcal/mol:	-124.5
Dipole, Da:	4.94
IP(EA), eV:	-8.77(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 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

CC1=CC2=C(N1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=CC(=C3)OC)OC)C4=CC=C(C=C4)F

DOS

IR

Vibrations