Geometry & MOs

Info

ID:	157474
PubChem CID:	56430406
Reduced:	SN2O4C22H24 (1)
Stoich.:	AB2C4D22E24 (1)
Weight, g/mol:	435.107576
ΔH_f, kcal/mol:	-116.86
Dipole, Da:	3.83
IP(EA), eV:	-8.61(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)NCC3=C4C(=CC=C3)OCCO4

DOS

IR

Vibrations