Geometry & MOs

Info

ID:	147348
PubChem CID:	53787004
Reduced:	OC17H28 (2)
Stoich.:	AB17C28 (2)
Weight, g/mol:	457.216555
ΔH_f, kcal/mol:	-191.2
Dipole, Da:	1.88
IP(EA), eV:	-9.16(1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)C5CCCCC5)C)C

DOS

IR

Vibrations