Geometry & MOs

Info

ID:	447490
PubChem CID:	135283313
Reduced:	N2O2H16C19 (1)
Stoich.:	A2B2C16D19 (1)
Weight, g/mol:	495.083111
ΔH_f, kcal/mol:	76.55
Dipole, Da:	3.39
IP(EA), eV:	-8.99(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-fluoro-4-[3-fluoro-2-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]butoxy]phenyl]pyrimidine

Drug info:

PubChemData

Smile

C1/C=C\O/C=C\C=C/C=NC2=NC=CC(=C2)C3=CC=CC=C3O1

DOS

IR

Vibrations