Geometry & MOs

Info

ID:	424067
PubChem CID:	135121185
Reduced:	O3F5N5H18C24 (1)
Stoich.:	A3B5C5D18E24 (1)
Weight, g/mol:	467.116045
ΔH_f, kcal/mol:	-219.75
Dipole, Da:	2.45
IP(EA), eV:	-9.84(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1OC2=C(N=CN(C2=O)CC3CC(C(=O)NN3)C4=CC=C(C=C4)F)C(F)(F)F)F)[N+]#[C-]

DOS

IR

Vibrations