Geometry & MOs

Info

ID:

327430

PubChem CID:

126689886

Reduced:

N8O11C59H66 (1)

Stoich.:

A8B11C59D66 (1)

Weight, g/mol:

443.188816

ΔHf, kcal/mol:

-296.95

Dipole, Da:

3.9

IP(EA), eV:

 -8.25(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-(3-chloro-4-fluorophenyl)-7-(2-ethyl-1,6-dimethylpiperidin-4-yl)oxyquinazoline-4,6-diamine

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6CN7CC8=C(C[C@H]7C=NC6=C5)C=CC(=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

DOS

IR

Vibrations