Geometry & MOs

Info

ID:

432834

PubChem CID:

135172971

Reduced:

N5O8C40H69 (1)

Stoich.:

A5B8C40D69 (1)

Weight, g/mol:

496.244756

ΔHf, kcal/mol:

-422.03

Dipole, Da:

2.55

IP(EA), eV:

 -8.99(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

cyclopropyl-[[5-[(3Z)-3-[7-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]amino]methanol

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H](CC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)O)OC)C)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations