Geometry & MOs

Info

ID:	331153
PubChem CID:	127248560
Reduced:	ClN3O4C20H26 (1)
Stoich.:	AB3C4D20E26 (1)
Weight, g/mol:	441.187541
ΔH_f, kcal/mol:	-117.39
Dipole, Da:	2.78
IP(EA), eV:	-9.06(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methoxy-1-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2CN(CCO2)C(=O)CCOC)CCOC3=CC=CC=C3Cl

DOS

IR

Vibrations