Geometry & MOs

Info

ID:	67364
PubChem CID:	46506355
Reduced:	SN4O6H22C24 (1)
Stoich.:	AB4C6D22E24 (1)
Weight, g/mol:	550.15222
ΔH_f, kcal/mol:	-101.85
Dipole, Da:	6.16
IP(EA), eV:	-8.35(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[3-[4-(4-methoxyanilino)-4-oxobutyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CCCN2C(=O)C3=C(C=CS3)N(C2=O)CC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations