Geometry & MOs

Info

ID:	49790
PubChem CID:	11533831
Reduced:	ClO4N6H21C27 (1)
Stoich.:	AB4C6D21E27 (1)
Weight, g/mol:	528.205195
ΔH_f, kcal/mol:	-72.59
Dipole, Da:	4.04
IP(EA), eV:	-8.93(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

Drug info:

PubChemData

Smile

CN1C(=O)CN2C3=C(C=CC(=C31)Cl)N(C2=O)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4

DOS

IR

Vibrations