Geometry & MOs

Info

ID:

321883

PubChem CID:

126667209

Reduced:

F2O3N9C23H25 (1)

Stoich.:

A2B3C9D23E25 (1)

Weight, g/mol:

537.241228

ΔHf, kcal/mol:

-16.76

Dipole, Da:

5.1

IP(EA), eV:

 -8.94(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C2=C1N=CC=C2)C3=NC(=NC=N3)NC4=CC(=C(C=C4OC(F)F)N(C)CCN(C)C)[N+](=O)[O-]

DOS

IR

Vibrations