Geometry & MOs

Info

ID:	63349
PubChem CID:	26758124
Reduced:	O4N5C24H31 (1)
Stoich.:	A4B5C24D31 (1)
Weight, g/mol:	362.135446
ΔH_f, kcal/mol:	-102.15
Dipole, Da:	1.96
IP(EA), eV:	-8.95(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C(=O)N2CCN(CC2)C3=NC=CC=N3)OCC(=O)N4CCCCC4

DOS

IR

Vibrations