Geometry & MOs

Info

ID:	191988
PubChem CID:	78210258
Reduced:	INOH14C18 (1)
Stoich.:	ABCD14E18 (1)
Weight, g/mol:	345.096955
ΔH_f, kcal/mol:	59.36
Dipole, Da:	4.63
IP(EA), eV:	-8.78(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-methyl-4-(4-methylphenyl)-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]tridec-1(9)-en-3-one

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=CC=CC=C21)/C(=C\C3=CC=CC=C3)/I

DOS

IR

Vibrations