Geometry & MOs

Info

ID:

434554

PubChem CID:

135175188

Reduced:

IF2N3O13C53H68 (1)

Stoich.:

AB2C3D13E53F68 (1)

Weight, g/mol:

657.309325

ΔHf, kcal/mol:

-585.9

Dipole, Da:

5.62

IP(EA), eV:

 -8.32(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[4-[4-(6-oxohexoxy)butoxy]butoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CCOCCCOCCCOC1=CC2=NC=CC(=C2C=C1OC)OC3=C(C=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=C(C=C(C=C5)F)CC(C)(C)OC(=O)CCOCCCOCCCI)F

DOS

IR

Vibrations