Geometry & MOs

Info

ID:	166198
PubChem CID:	74649634
Reduced:	N2O4C22H31 (1)
Stoich.:	A2B4C22D31 (1)
Weight, g/mol:	314.081518
ΔH_f, kcal/mol:	-91.37
Dipole, Da:	6.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.080388
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-fluorophenyl)methylamino]-6-nitro-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[NH+](CC)C(CNC(=O)C1=C(C(=C(C=C1)OC)OC)OC)C2=CC=CC=C2

DOS

IR

Vibrations