Geometry & MOs

Info

ID:	172713
PubChem CID:	75542813
Reduced:	SN3O4C23H27 (1)
Stoich.:	AB3C4D23E27 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	-116.5
Dipole, Da:	4.66
IP(EA), eV:	-8.43(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-1,2,3,4a,5,6,8,8a-octahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide

Drug info:

PubChemData

Smile

CCOC1=C(C=CC=C1OC)C2CC(=O)NC3C2C(=O)NC(N3)SCC4=CC=CC=C4

DOS

IR

Vibrations