Geometry & MOs

Info

ID:	68709
PubChem CID:	46508951
Reduced:	N2S2O7C22H24 (1)
Stoich.:	A2B2C7D22E24 (1)
Weight, g/mol:	493.176834
ΔH_f, kcal/mol:	-205.29
Dipole, Da:	5.16
IP(EA), eV:	-8.93(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CS2)COC(=O)CC3=CC(=C(C=C3)OC)S(=O)(=O)N4CCOCC4

DOS

IR

Vibrations