Geometry & MOs

Info

ID:

229787

PubChem CID:

87569023

Reduced:

NaN3O6C78H139 (1)

Stoich.:

AB3C6D78E139 (1)

Weight, g/mol:

400.117155

ΔHf, kcal/mol:

-423.75

Dipole, Da:

10.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.672215

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S)-6-[(5Z)-5-(3-cyano-4-oxocyclohexa-2,5-dien-1-ylidene)-2H-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCCCC(CCCCCCCCCCC(=O)[O-])O.C1CCC(CC1)[N+](C2CCCCC2)(C3CCCCC3)C(=O)CC(CC(=O)[N+](C4CCCCC4)(C5CCCCC5)C6CCCCC6)C(=O)[N+](C7CCCCC7)(C8CCCCC8)C9CCCCC9.[Na+]

DOS

IR

Vibrations