Geometry & MOs

Info

ID:

181717

PubChem CID:

76782037

Reduced:

SN4O8C37H38 (1)

Stoich.:

AB4C8D37E38 (1)

Weight, g/mol:

988.252958

ΔHf, kcal/mol:

-224.65

Dipole, Da:

3.84

IP(EA), eV:

 -8.42(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

[5-[[5-[2-(1-carboxy-2-formyloxyethyl)sulfanylpropanoylamino]-4-(methylcarbamoyl)-3-(2-methylphenyl)pyrrol-2-ylidene]methyl]-2-[2-[1,3-di(prop-2-enoyloxy)propan-2-ylamino]propanoylamino]-4-(2-methylphenyl)pyrrol-3-ylidene]-(methylamino)methanolate;zinc

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=CC2=C(C(=C(N2)NC(=O)C(C)SC(C)OC=O)C(=O)OCC)C3=CC=CC=C3)N=C1NC(=O)C(=C)C)C4=CC=CC=C4

DOS

IR

Vibrations