Geometry & MOs

Info

ID:	413827
PubChem CID:	135086777
Reduced:	NiN5H31C47 (1)
Stoich.:	AB5C31D47 (1)
Weight, g/mol:	272.104859
ΔH_f, kcal/mol:	540.47
Dipole, Da:	11.45
IP(EA), eV:	-7.62(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-phenylmethoxybut-3-en-2-yl furan-2-carboxylate

Drug info:

PubChemData

Smile

CN1C=C2C(=C1)C3=NC2=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC(=C3C7=CC=CC=C7)[N-]6)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1.[Ni+2]

DOS

IR

Vibrations