Geometry & MOs

Info

ID:

321582

PubChem CID:

126666641

Reduced:

O3N5C21H23 (1)

Stoich.:

A3B5C21D23 (1)

Weight, g/mol:

544.170431

ΔHf, kcal/mol:

-8.28

Dipole, Da:

6.46

IP(EA), eV:

 -8.68(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-(2-ethyl-5-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-[[(2-fluorophenyl)-[methyl(methylsulfonyl)amino]methyl]amino]-N-methyl-1,2-dihydropyrazolo[4,3-c]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)OC)CC5=NOC(=N5)C

DOS

IR

Vibrations