Geometry & MOs

Info

ID:	172707
PubChem CID:	75542244
Reduced:	O3N5C25H29 (1)
Stoich.:	A3B5C25D29 (1)
Weight, g/mol:	351.085304
ΔH_f, kcal/mol:	-46.22
Dipole, Da:	6.31
IP(EA), eV:	-8.93(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3,5-difluorophenyl)-2-prop-2-ynylsulfanyl-1,2,3,4a,5,6,8,8a-octahydropyrido[2,3-d]pyrimidine-4,7-dione

Drug info:

PubChemData

Smile

CC1=NNC2N1C3CC(CCC3C(=O)N2C4=CC=CC=C4)C(=O)NCC5=CC=C(C=C5)OC

DOS

IR

Vibrations