Geometry & MOs

Info

ID:	173741
PubChem CID:	75677303
Reduced:	N2S2O5H21C25 (1)
Stoich.:	A2B2C5D21E25 (1)
Weight, g/mol:	404.197417
ΔH_f, kcal/mol:	-78.43
Dipole, Da:	7.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.257591
Charge, e:	-1

Chem-info

IUPAC name:

1-cyclohexyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1CC(N2C3=C1C=C(C=C3C(=C4C(=NC(=S)S4)[O-])C2=O)OC(=O)C5=CC=CC=C5OC)(C)C

DOS

IR

Vibrations