Geometry & MOs

Info

ID:	175546
PubChem CID:	75919840
Reduced:	N2O4C19H25 (1)
Stoich.:	A2B4C19D25 (1)
Weight, g/mol:	433.080489
ΔH_f, kcal/mol:	-111.29
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068756
Charge, e:	0

Chem-info

IUPAC name:

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCOC(=O)C1CCC[NH+](C1)CC2=NC=C(O2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations