Geometry & MOs

Info

ID:	260795
PubChem CID:	103204613
Reduced:	ClSN3C10H10 (1)
Stoich.:	ABC3D10E10 (1)
Weight, g/mol:	269.164046
ΔH_f, kcal/mol:	66.31
Dipole, Da:	3.68
IP(EA), eV:	-9.06(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-2-(1,2,4-benzotriazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(N=N2)SCCCCl

DOS

IR

Vibrations