Geometry & MOs

Info

ID:	157374
PubChem CID:	56423135
Reduced:	S3N4O5C16H20 (1)
Stoich.:	A3B4C5D16E20 (1)
Weight, g/mol:	412.182064
ΔH_f, kcal/mol:	-129.25
Dipole, Da:	5.34
IP(EA), eV:	-9.06(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]sulfanylacetate

Drug info:

PubChemData

Smile

COC(=O)CSCCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32

DOS

IR

Vibrations