Geometry & MOs

Info

ID:	152868
PubChem CID:	56311948
Reduced:	ClFN3O3C22H25 (1)
Stoich.:	ABC3D3E22F25 (1)
Weight, g/mol:	477.10633
ΔH_f, kcal/mol:	-140.22
Dipole, Da:	4.4
IP(EA), eV:	-8.58(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=C(C=C(C=C2)Cl)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations