Geometry & MOs

Info

ID:

218629

PubChem CID:

85089720

Reduced:

NO2F6C25H27 (1)

Stoich.:

AB2C6D25E27 (1)

Weight, g/mol:

493.243753

ΔHf, kcal/mol:

-369.35

Dipole, Da:

4.83

IP(EA), eV:

 -9.0(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(5-carbamimidoyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-oxocyclohexa-1,5-dien-1-yl]-N-methylacetamide

Drug info:

PubChemData

Smile

CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(C(CCO2)C3CCN3C)C4=CC=CC=C4

DOS

IR

Vibrations