Geometry & MOs

Info

ID:	229107
PubChem CID:	87566963
Reduced:	SO3N4C29H30 (1)
Stoich.:	AB3C4D29E30 (1)
Weight, g/mol:	413.146093
ΔH_f, kcal/mol:	-10.85
Dipole, Da:	4.24
IP(EA), eV:	-8.27(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=C(C=CS2)NCC3=CC=NC=C3)C4=C(C(=O)C4=O)NCC5CCCCC5

DOS

IR

Vibrations