Geometry & MOs

Info

ID:	73329
PubChem CID:	48417441
Reduced:	SO3N5C17H19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	417.11069
ΔH_f, kcal/mol:	-25.07
Dipole, Da:	6.87
IP(EA), eV:	-9.58(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations