Geometry & MOs

Info

ID:

327462

PubChem CID:

126689978

Reduced:

BrClFO3N4H15C24 (1)

Stoich.:

ABCD3E4F15G24 (1)

Weight, g/mol:

576.277966

ΔHf, kcal/mol:

133.59

Dipole, Da:

8.37

IP(EA), eV:

 -8.79(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[[1-[2-(3-chloro-4-fluorophenyl)ethyl]aziridin-2-yl]methyl]-7-[2-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)ethylamino]quinazolin-6-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)NC(=O)/C=C/CBr)OC4=C5C=CC(=C4)O5)Cl)F

DOS

IR

Vibrations