Geometry & MOs

Info

ID:

432862

PubChem CID:

135172999

Reduced:

F2N9O16C58H79 (1)

Stoich.:

A2B9C16D58E79 (1)

Weight, g/mol:

587.186335

ΔHf, kcal/mol:

-764.36

Dipole, Da:

11.09

IP(EA), eV:

 -8.6(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[3-fluoro-5-[(2Z)-2-[5-[5-(1-hydroxypropylamino)pyridin-3-yl]-1,2-dihydropyrazolo[3,4-c]pyridin-3-ylidene]imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide

Drug info:

PubChemData

Smile

C[C@@H](C(N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN([C@@H](C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)O)NC(=O)CCCC(=O)ON4C(=O)CCC4=O

DOS

IR

Vibrations