Geometry & MOs

Info

ID:

176562

PubChem CID:

76066383

Reduced:

OSN3C24H27 (1)

Stoich.:

ABC3D24E27 (1)

Weight, g/mol:

610.119458

ΔHf, kcal/mol:

33.35

Dipole, Da:

6.03

IP(EA), eV:

 -8.2(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[2-[3-(diaminomethylidene)-6-oxocyclohexa-1,4-dien-1-yl]oxy-3,5-difluoropyridin-4-yl]oxy-3-(3-methyl-2,4-dihydroimidazol-2-yl)phenyl]sulfanyl-5-oxo-6H-1,2,4-triazine-6-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2CCCC2N1CC3=CC=CC(=C3)CC4=CC(=CC=C4)C5NC(=O)SN5

DOS

IR

Vibrations