Geometry & MOs

Info

ID:	332962
PubChem CID:	127251386
Reduced:	FO3N4C23H23 (1)
Stoich.:	AB3C4D23E23 (1)
Weight, g/mol:	423.263425
ΔH_f, kcal/mol:	-88.09
Dipole, Da:	5.6
IP(EA), eV:	-9.0(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-1-[2-(6-methyl-4-pyrimidin-5-ylpyridin-2-yl)morpholin-4-yl]butan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=N1)C2CN(CCO2)C(=O)COC3=CC=C(C=C3)F)C4=CN=C(C=C4)N

DOS

IR

Vibrations