Geometry & MOs

Info

ID:	331122
PubChem CID:	127248529
Reduced:	ClN3O3C21H28 (1)
Stoich.:	AB3C3D21E28 (1)
Weight, g/mol:	439.208276
ΔH_f, kcal/mol:	-91.62
Dipole, Da:	6.21
IP(EA), eV:	-9.07(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC(=O)N1CCOC(C1)C2=NN(C(=C2)CCOC3=CC=CC=C3Cl)C

DOS

IR

Vibrations