Geometry & MOs

Info

ID:	177146
PubChem CID:	76141419
Reduced:	S2N4O7C22H22 (1)
Stoich.:	A2B4C7D22E22 (1)
Weight, g/mol:	436.228345
ΔH_f, kcal/mol:	-168.87
Dipole, Da:	8.36
IP(EA), eV:	-9.37(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 7-[3-hydroxy-2-(3-hydroxy-3-methyl-4-phenylsulfanylbutyl)-5-oxocyclopentyl]heptanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C(C2C(=O)NO)O)SC(=C3)C(=O)NCC4=CC=CC=N4

DOS

IR

Vibrations