Geometry & MOs

Info

ID:

21

PubChem CID:

1965

Reduced:

N3O6C29H36 (1)

Stoich.:

A3B6C29D36 (1)

Weight, g/mol:

522.260411

ΔHf, kcal/mol:

-188.85

Dipole, Da:

3.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.211565

Charge, e:

 -1

Chem-info

IUPAC name:

5-(methylamino)-2-[[3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC

DOS

IR

Vibrations