Geometry & MOs

Info

ID:	41747
PubChem CID:	8147023
Reduced:	FON3C19H19 (1)
Stoich.:	ABC3D19E19 (1)
Weight, g/mol:	323.14339
ΔH_f, kcal/mol:	21.27
Dipole, Da:	5.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770656
Charge, e:	0

Chem-info

IUPAC name:

2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC1[NH+](CC2=CC=CC=C2F)CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations