Geometry & MOs

Info

ID:	31533
PubChem CID:	855836
Reduced:	SN4H16C18 (1)
Stoich.:	AB4C16D18 (1)
Weight, g/mol:	288.068097
ΔH_f, kcal/mol:	125.5
Dipole, Da:	4.03
IP(EA), eV:	-8.56(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6,8-dimethyl-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C2=NC3=NC(=NNC3=C12)SCC4=CC=CC=C4)C

DOS

IR

Vibrations