Geometry & MOs

Info

ID:

309896

PubChem CID:

126565968

Reduced:

OF2N8H24C40 (1)

Stoich.:

AB2C8D24E40 (1)

Weight, g/mol:

453.23108

ΔHf, kcal/mol:

157.88

Dipole, Da:

1.45

IP(EA), eV:

 -8.35(-2.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3-methoxyphenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C\3C(=C(N/C3=C(/C#N)\C4=CN=C5C=C(C=CC5=N4)F)C6=CC=C(C=C6)OC)/C(=C(\C#N)/C7=CN=C8C=C(C=CC8=N7)F)/N2

DOS

IR

Vibrations