Geometry & MOs

Info

ID:	132983
PubChem CID:	51457865
Reduced:	BrO2N4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	439.072373
ΔH_f, kcal/mol:	16.76
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.069630
Charge, e:	-1

Chem-info

IUPAC name:

5-ethyl-2-[(2R)-1-(4-fluoro-3-nitroanilino)-4-methoxy-1,4-dioxobutan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-olate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=C[C@@H]([C@@H]1/C=N\N2C(=O)C3=C(C4=C(N3)C=CC(=C4)Br)N=C2[O-])C)C

DOS

IR

Vibrations