Geometry & MOs

Info

ID:	41295
PubChem CID:	8145620
Reduced:	FON5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	339.149538
ΔH_f, kcal/mol:	37.0
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769052
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3N=N2)C4=CC=C(C=C4)F

DOS

IR

Vibrations