Geometry & MOs

Info

ID:

161584

PubChem CID:

57392062

Reduced:

O6C35H56 (1)

Stoich.:

A6B35C56 (1)

Weight, g/mol:

371.17461

ΔHf, kcal/mol:

-314.55

Dipole, Da:

4.65

IP(EA), eV:

 -9.53(0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-(4-piperazin-1-ylphenyl)-1,2-dihydropyrazolo[3,4-b]pyridin-6-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(C)CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@@H]5[C@@H]6C[C@@H](OC6O)[C@H]7C(O7)(C)C)C

DOS

IR

Vibrations