Geometry & MOs

Info

ID:	165540
PubChem CID:	74562592
Reduced:	N3O5H18C20 (1)
Stoich.:	A3B5C18D20 (1)
Weight, g/mol:	398.037271
ΔH_f, kcal/mol:	-69.5
Dipole, Da:	22.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.978217
Charge, e:	-2

Chem-info

IUPAC name:

2-[2-[[1-(4-fluorophenyl)-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene]methyl]phenoxy]acetate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(O3)N4CCOCC4)C(=NC2=O)[O-]

DOS

IR

Vibrations