Geometry & MOs

Info

ID:	121804
PubChem CID:	50781951
Reduced:	N3O3C21H25 (1)
Stoich.:	A3B3C21D25 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-93.38
Dipole, Da:	1.53
IP(EA), eV:	-8.09(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=CC(=C(C=C2)NC(=O)C3=CC=CC(=C3)C)C(=O)O

DOS

IR

Vibrations