Geometry & MOs

Info

ID:	133848
PubChem CID:	51600361
Reduced:	C2N2H3 (3)
Stoich.:	A2B2C3 (3)
Weight, g/mol:	414.25568
ΔH_f, kcal/mol:	127.37
Dipole, Da:	12.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817481
Charge, e:	1

Chem-info

IUPAC name:

1-[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-4-(4-methoxyphenyl)piperazine

Drug info:

PubChemData

Smile

CC1=C([C@H](N=N1)N2C=NN=C2)[NH3+]

DOS

IR

Vibrations