Geometry & MOs

Info

ID:	68684
PubChem CID:	46508891
Reduced:	SN3O3C25H27 (1)
Stoich.:	AB3C3D25E27 (1)
Weight, g/mol:	457.200156
ΔH_f, kcal/mol:	-53.08
Dipole, Da:	4.34
IP(EA), eV:	-8.14(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-formylbenzoate

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations