Geometry & MOs

Info

ID:	167442
PubChem CID:	74829066
Reduced:	P3N5C10O13H15 (1)
Stoich.:	A3B5C10D13E15 (1)
Weight, g/mol:	690.13129
ΔH_f, kcal/mol:	-628.56
Dipole, Da:	2.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760409
Charge, e:	0

Chem-info

IUPAC name:

zinc;1-[13,17-bis(2-carboxyethyl)-3,8,12,18-tetramethyl-7-(1-sulfanylethyl)-21H-porphyrin-23-id-2-yl]ethenethiolate

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)[O+]4OP4(=O)OP(=O)(O)O)O)O)N

DOS

IR

Vibrations