Geometry & MOs

Info

ID:

319504

PubChem CID:

126656405

Reduced:

ON2H36C52 (1)

Stoich.:

AB2C36D52 (1)

Weight, g/mol:

469.193632

ΔHf, kcal/mol:

186.96

Dipole, Da:

1.08

IP(EA), eV:

 -8.04(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[cyano-[3-[7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C/C=C\C1=C(C2=CC(=C3C(=C2O1)C4=C(N3C5=CC=C(C=C5)C6=CC=CC=C6)C7=CC=CC=C7C=C4)C8=CC=C(C=C8)N9C1=CC=CC=C1C1=CC=CC=C19)C

DOS

IR

Vibrations