Geometry & MOs

Info

ID:	137163
PubChem CID:	52163710
Reduced:	ClFON4C19H24 (1)
Stoich.:	ABCD4E19F24 (1)
Weight, g/mol:	444.216628
ΔH_f, kcal/mol:	-54.47
Dipole, Da:	8.7
IP(EA), eV:	-9.22(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)C1=NC(=O)C=C(N1)CN2CCN(CC2)CC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations