Geometry & MOs

Info

ID:	304419
PubChem CID:	124588562
Reduced:	N2O4C17H22 (1)
Stoich.:	A2B4C17D22 (1)
Weight, g/mol:	296.17002
ΔH_f, kcal/mol:	-126.44
Dipole, Da:	6.89
IP(EA), eV:	-9.86(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,4-difluorophenyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CCO[C@@H]1C[C@@H](C12CCC2)NC(=O)C3=CN=C(C=C3)C(=O)OC

DOS

IR

Vibrations