Geometry & MOs

Info

ID:	120724
PubChem CID:	50742189
Reduced:	NOC24H30 (1)
Stoich.:	ABC24D30 (1)
Weight, g/mol:	445.156848
ΔH_f, kcal/mol:	-1.2
Dipole, Da:	4.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756732
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(oxan-4-yl)propoxy]quinazolin-4-amine

Drug info:

PubChemData

Smile

CCC(=[N+](C)C)[C@@H]1[C@H](CC(=O)[C@@H]([C@H]1C2=CC=CC=C2)C)C3=CC=CC=C3

DOS

IR

Vibrations