Geometry & MOs

Info

ID:	152514
PubChem CID:	56311457
Reduced:	ClN3O4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	399.19582
ΔH_f, kcal/mol:	-141.89
Dipole, Da:	3.71
IP(EA), eV:	-8.5(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C(=C2)C)Cl)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations