Geometry & MOs

Info

ID:

426405

PubChem CID:

135143914

Reduced:

ON2H34C55 (2)

Stoich.:

AB2C34D55 (2)

Weight, g/mol:

564.07546

ΔHf, kcal/mol:

710.74

Dipole, Da:

20.4

IP(EA), eV:

 -5.66(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)C4=C5C(=CC=C4)C6(C7=CC=CC=C7N8C9=CC=CC=C9C1=C8C6=CC=C1)C1=CC=CC=C1O5)C1=CC=CC(=C1)C1=CC2=C(C=C1)N1C3=CC=CC=C3C3(C4=CC=CC=C4OC4=C(C=CC=C43)C3=CC=C(C=C3)C3=CC=C(C=C3)N3C4=CC=CC=C4C4=CC=CC=C43)C3=CC=CC2=C31

DOS

IR

Vibrations