Geometry & MOs

Info

ID:	225840
PubChem CID:	87235638
Reduced:	NiPO3C21H21 (1)
Stoich.:	ABC3D21E21 (1)
Weight, g/mol:	560.14333
ΔH_f, kcal/mol:	-128.62
Dipole, Da:	2.15
IP(EA), eV:	-8.13(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[3-[2,8-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-isoquinolin-2-ium-7,3'-diaziridine]-1'-yl]-2-hydroxyphenyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OP(OC2=CC=CC=C2C)OC3=CC=CC=C3C.[Ni]

DOS

IR

Vibrations