Geometry & MOs

Info

ID:

317427

PubChem CID:

126637601

Reduced:

Cl2O4N5H19C24 (1)

Stoich.:

A2B4C5D19E24 (1)

Weight, g/mol:

541.091974

ΔHf, kcal/mol:

-43.62

Dipole, Da:

6.06

IP(EA), eV:

 -9.47(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloro-6-methoxyquinoline-3-carbonitrile

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)COC5=CC6=NC=C(C(=C6C=C5)Cl)C#N)C

DOS

IR

Vibrations