Geometry & MOs

Info

ID:

49873

PubChem CID:

11534065

Reduced:

Br2N3O3C20H23 (1)

Stoich.:

A2B3C3D20E23 (1)

Weight, g/mol:

550.211565

ΔHf, kcal/mol:

-61.77

Dipole, Da:

8.41

IP(EA), eV:

 -8.85(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCNC(=O)/C(=N/O)/CC2=C(C(=CC(=C2)Br)Br)OCCCN

DOS

IR

Vibrations