Geometry & MOs

Info

ID:	165691
PubChem CID:	74584389
Reduced:	SN3O3C19H23 (1)
Stoich.:	AB3C3D19E23 (1)
Weight, g/mol:	439.107616
ΔH_f, kcal/mol:	-80.45
Dipole, Da:	7.36
IP(EA), eV:	-8.79(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

1-(3-methylphenyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C3C(C(CC(N3)C4CC4)C(=O)OC)C(=O)NC2=S

DOS

IR

Vibrations