Geometry & MOs

Info

ID:	31716
PubChem CID:	865943
Reduced:	ClOSN3H16C17 (1)
Stoich.:	ABCD3E16F17 (1)
Weight, g/mol:	312.140868
ΔH_f, kcal/mol:	35.53
Dipole, Da:	4.54
IP(EA), eV:	-8.73(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(cyclohexylmethylsulfanyl)-8-methyl-1H-[1,2,4]triazino[5,6-b]indole

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)O

DOS

IR

Vibrations