Geometry & MOs

Info

ID:	169236
PubChem CID:	75077272
Reduced:	NSF3O8C23H40 (1)
Stoich.:	ABC3D8E23F40 (1)
Weight, g/mol:	363.125277
ΔH_f, kcal/mol:	-561.4
Dipole, Da:	6.03
IP(EA), eV:	-9.43(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-7-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)COCCCCCN4CC(C(C(C4CO)O)O)O.C(F)(F)(F)S(=O)(=O)O

DOS

IR

Vibrations