Geometry & MOs

Info

ID:	127259
PubChem CID:	50996544
Reduced:	BrON7H14C17 (1)
Stoich.:	ABC7D14E17 (1)
Weight, g/mol:	584.241704
ΔH_f, kcal/mol:	140.22
Dipole, Da:	8.55
IP(EA), eV:	-9.02(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-1-yl)anilino]piperidin-1-yl]sulfonylcyclohexene-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1CN2C3=C(C(=C(C=C3)OC4=NC=NC(=C4)N5C=CN=C5)Br)N=N2

DOS

IR

Vibrations