Geometry & MOs

Info

ID:	220930
PubChem CID:	85240541
Reduced:	NS2O3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	299.163377
ΔH_f, kcal/mol:	-65.79
Dipole, Da:	4.16
IP(EA), eV:	-8.67(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1,14,14-trimethyl-3,5,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,6,9-tetraene-6-carboxylate

Drug info:

PubChemData

Smile

C1C2C(C(C(O2)C(S1)SC3=CC=C(C=C3)C#N)O)O

DOS

IR

Vibrations