Geometry & MOs

Info

ID:

434498

PubChem CID:

135175054

Reduced:

N7O8C38H39 (1)

Stoich.:

A7B8C38D39 (1)

Weight, g/mol:

741.341688

ΔHf, kcal/mol:

-173.34

Dipole, Da:

9.76

IP(EA), eV:

 -8.99(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[4-(4-chloro-3-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[2-[2-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]but-2-enamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)/C(=N\O)/CC7

DOS

IR

Vibrations