Geometry & MOs

Info

ID:

321895

PubChem CID:

126667236

Reduced:

F2O3N8C26H28 (1)

Stoich.:

A2B3C8D26E28 (1)

Weight, g/mol:

506.221243

ΔHf, kcal/mol:

-41.29

Dipole, Da:

11.67

IP(EA), eV:

 -8.13(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C2=C1C=CC=N2)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC(F)F)N5CCC[C@H]5CN(C)C)[N+](=O)[O-]

DOS

IR

Vibrations