Geometry & MOs

Info

ID:

125620

PubChem CID:

50930217

Reduced:

N4O5C34H35 (1)

Stoich.:

A4B5C34D35 (1)

Weight, g/mol:

651.172837

ΔHf, kcal/mol:

-39.73

Dipole, Da:

10.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.006875

Charge, e:

 1

Chem-info

IUPAC name:

3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(2S)-thiiran-1-ium-2-yl]porphyrin-21,22-diid-2-yl]propanoic acid;iron(2+)

Drug info:

PubChemData

Smile

CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2[O-])C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C=C)C

DOS

IR

Vibrations