Geometry & MOs

Info

ID:

321956

PubChem CID:

126667511

Reduced:

O3N8C24H26 (1)

Stoich.:

A3B8C24D26 (1)

Weight, g/mol:

498.249172

ΔHf, kcal/mol:

79.65

Dipole, Da:

10.59

IP(EA), eV:

 -8.18(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=C(C(=C2)OC)NC3=NC=CC(=N3)C4=CN(C5=C4N=CC=C5)C)[N+](=O)[O-]

DOS

IR

Vibrations