Geometry & MOs

Info

ID:	410052
PubChem CID:	135082841
Reduced:	NC16H16 (1)
Stoich.:	AB16C16 (1)
Weight, g/mol:	710.131129
ΔH_f, kcal/mol:	72.23
Dipole, Da:	1.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.316541
Charge, e:	0

Chem-info

IUPAC name:

3-[(8R,13R)-18-[(E)-2-carboxyethenyl]-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,12-dioxoporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)

Drug info:

PubChemData

Smile

CN([CH]/C=C/C1=CC=CC=C1)C2=CC=CC=C2

DOS

IR

Vibrations