Geometry & MOs

Info

ID:	173724
PubChem CID:	75674359
Reduced:	SN3O6H12C20 (1)
Stoich.:	AB3C6D12E20 (1)
Weight, g/mol:	477.096572
ΔH_f, kcal/mol:	-4.49
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765274
Charge, e:	-1

Chem-info

IUPAC name:

1-[(2-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

C1=COC(=C1)CN2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C(=NC2=S)[O-]

DOS

IR

Vibrations