Geometry & MOs

Info

ID:	125621
PubChem CID:	50930218
Reduced:	FeSN4O4C34H35 (1)
Stoich.:	ABC4D4E34F35 (1)
Weight, g/mol:	295.168462
ΔH_f, kcal/mol:	39.38
Dipole, Da:	9.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.045926
Charge, e:	0

Chem-info

IUPAC name:

N-[(E)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-1H-indole-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=CC1=N2)C(=C5CCC(=O)O)C)[N-]4)CCC(=O)O)C)C)[C@H]6C[SH+]6)C.[Fe+2]

DOS

IR

Vibrations