Geometry & MOs

Info

ID:

432842

PubChem CID:

135172979

Reduced:

ClN6O11C51H77 (1)

Stoich.:

AB6C11D51E77 (1)

Weight, g/mol:

508.213536

ΔHf, kcal/mol:

-495.7

Dipole, Da:

11.84

IP(EA), eV:

 -9.27(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[5-[(3Z)-3-[7-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]amino]-2,2-dimethylpropan-1-ol

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3Cl)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN4C(=O)C=CC4=O

DOS

IR

Vibrations