Geometry & MOs

Info

ID:

317480

PubChem CID:

126638448

Reduced:

N3H37C53 (1)

Stoich.:

A3B37C53 (1)

Weight, g/mol:

480.111981

ΔHf, kcal/mol:

253.39

Dipole, Da:

1.46

IP(EA), eV:

 -8.92(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(E)-2-[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethenyl]-3-chloroquinoline

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC(=CC(=C4)/C=C\C5=CC=C(C=C5)C6=CC=CC=N6)C7=CC=CC=C7C8=CC=C(C=C8)C9=CC=CC=N9

DOS

IR

Vibrations