Geometry & MOs

Info

ID:

128387

PubChem CID:

51042243

Reduced:

O3N4C20H24 (2)

Stoich.:

A3B4C20D24 (2)

Weight, g/mol:

577.18921

ΔHf, kcal/mol:

-180.6

Dipole, Da:

6.3

IP(EA), eV:

 -8.65(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-1-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@H]6[C@H]7CC[C@@H](C7)N6C(=O)C(C)(C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations