Geometry & MOs

Info

ID:	332580
PubChem CID:	127250866
Reduced:	FO3N6H21C22 (1)
Stoich.:	AB3C6D21E22 (1)
Weight, g/mol:	444.217284
ΔH_f, kcal/mol:	-23.43
Dipole, Da:	6.4
IP(EA), eV:	-9.13(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-oxoethyl]azepan-2-one

Drug info:

PubChemData

Smile

C1COC(CN1C(=O)C2=CN3C=CC=NC3=N2)C4=NNC(=C4)CCOC5=CC=CC=C5F

DOS

IR

Vibrations