Geometry & MOs

Info

ID:	307646
PubChem CID:	125307898
Reduced:	O3N4C18H20 (1)
Stoich.:	A3B4C18D20 (1)
Weight, g/mol:	449.152161
ΔH_f, kcal/mol:	5.68
Dipole, Da:	2.15
IP(EA), eV:	-8.41(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-[[4-ethyl-5-(2H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C[C@H]1C2=C(N=N1)OC(=C([C@@H]2C3=CC(=C(C=C3)OC(C)C)OC)C#N)N

DOS

IR

Vibrations