Geometry & MOs

Info

ID:	121796
PubChem CID:	50781774
Reduced:	ClO3N4C24H25 (1)
Stoich.:	AB3C4D24E25 (1)
Weight, g/mol:	404.242356
ΔH_f, kcal/mol:	-81.99
Dipole, Da:	11.66
IP(EA), eV:	-8.38(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(butanoylamino)-5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C(=O)N1C2=CC=CC=C2)C)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations