Geometry & MOs

Info

ID:	63399
PubChem CID:	26758243
Reduced:	SO4N5C19H23 (1)
Stoich.:	AB4C5D19E23 (1)
Weight, g/mol:	464.178373
ΔH_f, kcal/mol:	-72.13
Dipole, Da:	6.93
IP(EA), eV:	-8.91(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CNS(=O)(=O)C1=C(C=CC(=C1)/C=C/C(=O)N2CCN(CC2)C3=NC=CC=N3)OC

DOS

IR

Vibrations