Geometry & MOs

Info

ID:	179163
PubChem CID:	76444055
Reduced:	S4O6N9C18H19 (1)
Stoich.:	A4B6C9D18E19 (1)
Weight, g/mol:	450.334525
ΔH_f, kcal/mol:	-48.83
Dipole, Da:	7.55
IP(EA), eV:	-9.25(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-ethoxy-7-[2-[4-(4-methylcyclohexyl)butyl]-5-oxocyclopentyl]-3-oxoheptanoate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC(=O)NN)C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations