Geometry & MOs

Info

ID:

426288

PubChem CID:

135143183

Reduced:

N4H44C53 (1)

Stoich.:

A4B44C53 (1)

Weight, g/mol:

415.091452

ΔHf, kcal/mol:

280.93

Dipole, Da:

4.87

IP(EA), eV:

 -7.57(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]pyridin-3-yl]-1-methyl-2lambda4-thia-5,7-diazabicyclo[4.1.0]hept-5-ene 2-oxide

Drug info:

PubChemData

Smile

C1CC=C2C(C1)C3=C(C=CCC3)C4=C5N2C(=NC5=CCC4)C6=CC=CC(=C6)C7=CC(=CC=C7)C8=NC(=CC(=N8)C9=CC(=CC=C9)C1=CCCC=C1)C1=CC=CC=C1

DOS

IR

Vibrations