Geometry & MOs

Info

ID:	331919
PubChem CID:	127250205
Reduced:	O2F3N6C21H21 (1)
Stoich.:	A2B3C6D21E21 (1)
Weight, g/mol:	439.177503
ΔH_f, kcal/mol:	-117.26
Dipole, Da:	6.35
IP(EA), eV:	-9.81(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[5-[(2-chlorophenyl)methyl]pyridin-2-yl]morpholin-4-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C1COC(CN1C(=O)CCN2C=NN=N2)C3=NC=C(C=C3)CC4=CC(=CC=C4)C(F)(F)F

DOS

IR

Vibrations