Geometry & MOs

Info

ID:	152403
PubChem CID:	56311322
Reduced:	BrO3N4C22H23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	342.174356
ΔH_f, kcal/mol:	-20.26
Dipole, Da:	3.82
IP(EA), eV:	-8.64(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NN=C(O2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations