Geometry & MOs

Info

ID:

80459

PubChem CID:

49834571

Reduced:

Cl2F4O5N7H31C39 (1)

Stoich.:

A2B4C5D7E31F39 (1)

Weight, g/mol:

530.311772

ΔHf, kcal/mol:

-234.62

Dipole, Da:

8.19

IP(EA), eV:

 -9.3(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NC=C(C=C5)C6=CN=C(C=C6)CO)C7=CC(=C(C(=C7)Cl)F)Cl)CC8=CC=C(C=C8)OC(F)(F)F

DOS

IR

Vibrations