Geometry & MOs

Info

ID:	36673
PubChem CID:	8010796
Reduced:	O3N4C19H21 (1)
Stoich.:	A3B4C19D21 (1)
Weight, g/mol:	352.153541
ΔH_f, kcal/mol:	2.88
Dipole, Da:	2.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792944
Charge, e:	0

Chem-info

IUPAC name:

3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]methyl]-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

CC[NH+](C[C@H]1COC2=CC=CC=C2O1)CN3C(=O)C4=CC=CC=C4N=N3

DOS

IR

Vibrations