Geometry & MOs

Info

ID:	133445
PubChem CID:	51528646
Reduced:	N2O2S2H9C14 (1)
Stoich.:	A2B2C2D9E14 (1)
Weight, g/mol:	507.01917
ΔH_f, kcal/mol:	27.31
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.417713
Charge, e:	-1

Chem-info

IUPAC name:

(5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-olate

Drug info:

PubChemData

Smile

CC1=CC2=NC(=C(C=C2C=C1)/C=C\3/C(=O)NC(=S)S3)[O-]

DOS

IR

Vibrations