Geometry & MOs

Info

ID:

380294

PubChem CID:

134970703

Reduced:

N2O4C36H37 (1)

Stoich.:

A2B4C36D37 (1)

Weight, g/mol:

562.283158

ΔHf, kcal/mol:

-66.56

Dipole, Da:

2.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.873407

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 5-[cyclopenta-2,4-dien-1-yl-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C(C3=C[CH-]C=C3)C4=C(C(=C(N4)C(=O)OCC5=CC=CC=C5)C)CC

DOS

IR

Vibrations