Geometry & MOs

Info

ID:	193556
PubChem CID:	78406308
Reduced:	Cl3N3O3H16C18 (1)
Stoich.:	A3B3C3D16E18 (1)
Weight, g/mol:	219.083019
ΔH_f, kcal/mol:	-83.15
Dipole, Da:	8.7
IP(EA), eV:	-9.46(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-thiophen-2-yl-1,3a,4,5,6,7-hexahydropyrazolo[3,4-b]azepine

Drug info:

PubChemData

Smile

C1CCC2C(C1)NC(=C(C#N)C(=O)COC(=O)C3=C(C=CC(=C3Cl)Cl)Cl)N2

DOS

IR

Vibrations