Geometry & MOs

Info

ID:	46750
PubChem CID:	10526945
Reduced:	INOC21H28 (1)
Stoich.:	ABCD21E28 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	-14.51
Dipole, Da:	11.91
IP(EA), eV:	-7.2(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-3-(4-methoxyphenyl)-2-pyrrolidin-1-ylprop-1-enyl]-2-methyl-5-nitro-6-piperidin-1-ylpyrimidine

Drug info:

PubChemData

Smile

C[C@@]1([C@@H](CCC2=CC=CC=C21)[C@H](C3=CC=CC=C3)[N+](C)(C)C)O.[I-]

DOS

IR

Vibrations