Geometry & MOs

Info

ID:	68691
PubChem CID:	46508905
Reduced:	N2S2O3H20C22 (1)
Stoich.:	A2B2C3D20E22 (1)
Weight, g/mol:	445.200156
ΔH_f, kcal/mol:	-26.28
Dipole, Da:	2.79
IP(EA), eV:	-8.94(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 3-hydroxybenzoate

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3CSC4=NCCS4

DOS

IR

Vibrations