Geometry & MOs

Info

ID:

432818

PubChem CID:

135172955

Reduced:

N7O33C73H119 (1)

Stoich.:

A7B33C73D119 (1)

Weight, g/mol:

489.202556

ΔHf, kcal/mol:

-1516.46

Dipole, Da:

3.85

IP(EA), eV:

 -7.84(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

cyclobutyl-[[5-[(3Z)-3-(7-pyridin-2-ylimidazo[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(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)(COCCC(=O)NCCCCCCOC3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)N)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations