Geometry & MOs

Info

ID:	424068
PubChem CID:	135121186
Reduced:	ClFO3N5H19C23 (1)
Stoich.:	ABC3D5E19F23 (1)
Weight, g/mol:	517.112852
ΔH_f, kcal/mol:	-49.09
Dipole, Da:	9.09
IP(EA), eV:	-9.67(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C=N1)CC2CC(C(=O)NN2)C3=CC=C(C=C3)F)OC4=CC(=CC(=C4)C#N)Cl

DOS

IR

Vibrations