Geometry & MOs

Info

ID:	121797
PubChem CID:	50781902
Reduced:	N4O4C21H32 (1)
Stoich.:	A4B4C21D32 (1)
Weight, g/mol:	442.201634
ΔH_f, kcal/mol:	-165.02
Dipole, Da:	6.8
IP(EA), eV:	-8.37(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC(=O)NC1=C(C=C(C=C1)N2CCN(CC2)CC(=O)N(CC)CC)C(=O)O

DOS

IR

Vibrations