Geometry & MOs

Info

ID:	191000
PubChem CID:	78092884
Reduced:	SN4O4C23H24 (1)
Stoich.:	AB4C4D23E24 (1)
Weight, g/mol:	395.279744
ΔH_f, kcal/mol:	-97.09
Dipole, Da:	4.73
IP(EA), eV:	-9.24(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-(azepan-1-yl)pyridin-2-yl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

Drug info:

PubChemData

Smile

C1CC(=O)NC2=C1C=C(C=N2)C=CC(=O)N3CC4CN(CC4C3)S(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations