Geometry & MOs

Info

ID:	322434
PubChem CID:	126670145
Reduced:	INH12C17 (1)
Stoich.:	ABC12D17 (1)
Weight, g/mol:	495.151404
ΔH_f, kcal/mol:	101.38
Dipole, Da:	3.39
IP(EA), eV:	-9.38(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=C2)I)C3=CC=CC=C3

DOS

IR

Vibrations