Geometry & MOs

Info

ID:	233195
PubChem CID:	87793162
Reduced:	OZrC35H42 (1)
Stoich.:	ABC35D42 (1)
Weight, g/mol:	487.221954
ΔH_f, kcal/mol:	-0.39
Dipole, Da:	5.64
IP(EA), eV:	-6.59(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[7-[(3-ethynylanilino)methoxy]quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone

Drug info:

PubChemData

Smile

CC1=CC2=CC=CC=C2[CH-]1.CC1=CC2=CC=CC=C2[CH-]1.CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C.C=[Zr+2]

DOS

IR

Vibrations