Geometry & MOs

Info

ID:

326629

PubChem CID:

126687914

Reduced:

N3O3C19H21 (1)

Stoich.:

A3B3C19D21 (1)

Weight, g/mol:

705.210499

ΔHf, kcal/mol:

-37.34

Dipole, Da:

0.94

IP(EA), eV:

 -8.85(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[[(6Z)-6-[5-fluoro-4-oxo-2-(2,2,2-trifluoroethyl)cyclohexa-2,5-dien-1-ylidene]-3-[5-(1-hydroxyethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-hydroxyphenyl]-N-methylmethanesulfonamide

Drug info:

PubChemData

Smile

CC(C)N=C(/C=C\N)C1=C(C=CC=N1)COC2=CC=CC(=C2C=O)O

DOS

IR

Vibrations