Geometry & MOs

Info

ID:	172786
PubChem CID:	75552492
Reduced:	FN3O5H19C22 (1)
Stoich.:	AB3C5D19E22 (1)
Weight, g/mol:	472.13359
ΔH_f, kcal/mol:	-156.3
Dipole, Da:	2.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972977
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methylsulfanyl]-N-(3,5-dimethylphenyl)-4,7-dioxo-1,2,3,4a,5,6,8,8a-octahydropyrido[2,3-d]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=NC2=[N+](C(=O)N(C(=O)C2C(=C1)C(=O)OC)CC3=CC=CC=C3F)CC4=CC=CO4

DOS

IR

Vibrations