Geometry & MOs

Info

ID:	55803
PubChem CID:	17396579
Reduced:	BrON3H16C17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	421.160183
ΔH_f, kcal/mol:	18.96
Dipole, Da:	6.93
IP(EA), eV:	-8.41(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CN2C(=NC(=CC2=O)CNC3=C(C=C(C=C3)Br)C)C=C1

DOS

IR

Vibrations