Geometry & MOs

Info

ID:	192885
PubChem CID:	78321978
Reduced:	ClFO3N5C33H33 (1)
Stoich.:	ABC3D5E33F33 (1)
Weight, g/mol:	357.12774
ΔH_f, kcal/mol:	-61.76
Dipole, Da:	10.97
IP(EA), eV:	-8.51(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C/C=C/C(=O)N2CCOC3=C2C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl

DOS

IR

Vibrations