Geometry & MOs

Info

ID:	31532
PubChem CID:	855835
Reduced:	OSN5C13H13 (1)
Stoich.:	ABC5D13E13 (1)
Weight, g/mol:	320.109568
ΔH_f, kcal/mol:	60.09
Dipole, Da:	5.12
IP(EA), eV:	-8.81(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-6,9-dimethyl-1H-[1,2,4]triazino[5,6-b]indole

Drug info:

PubChemData

Smile

CC1=CC=C(C2=NC3=NC(=NNC3=C12)SCC(=O)N)C

DOS

IR

Vibrations