Geometry & MOs

Info

ID:	63429
PubChem CID:	26758323
Reduced:	N3O8H19C22 (1)
Stoich.:	A3B8C19D22 (1)
Weight, g/mol:	427.092595
ΔH_f, kcal/mol:	-259.28
Dipole, Da:	5.12
IP(EA), eV:	-8.57(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(=O)NC1=CC2=C(C=C1)OCCO2)OC(=O)CN3C(=O)C4=CC=CC=C4C3=O

DOS

IR

Vibrations