Geometry & MOs

Info

ID:	173646
PubChem CID:	75665381
Reduced:	ClN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	442.120309
ΔH_f, kcal/mol:	-87.61
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755763
Charge, e:	-1

Chem-info

IUPAC name:

5-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

CCOC(=O)CCC1C(NC2CC(N[NH+]2C1=O)C3=CC(=CC=C3)Cl)C

DOS

IR

Vibrations