Geometry & MOs

Info

ID:	133503
PubChem CID:	51537629
Reduced:	ClO3N4C21H32 (1)
Stoich.:	AB3C4D21E32 (1)
Weight, g/mol:	486.252345
ΔH_f, kcal/mol:	-93.28
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848654
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-3-yl]propanoate

Drug info:

PubChemData

Smile

CC[C@H]1C[NH+](CC2=C(O1)C=C(C=C2)Cl)CC(=O)N3CCN(CC3)CC(=O)N(C)C

DOS

IR

Vibrations