Geometry & MOs

Info

ID:	190002
PubChem CID:	77939555
Reduced:	ClFPO2N5C24H26 (1)
Stoich.:	ABCD2E5F24G26 (1)
Weight, g/mol:	423.183731
ΔH_f, kcal/mol:	-46.47
Dipole, Da:	2.68
IP(EA), eV:	-8.92(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-chloro-4-fluoroanilino)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)PC4CCOC4

DOS

IR

Vibrations