Geometry & MOs

Info

ID:	214634
PubChem CID:	85083317
Reduced:	SCl2N2O2H28C31 (1)
Stoich.:	AB2C2D2E28F31 (1)
Weight, g/mol:	399.263425
ΔH_f, kcal/mol:	1.79
Dipole, Da:	4.55
IP(EA), eV:	-9.19(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCC3=CC=CC=C3C2(CC4=CC=C(C=C4)Cl)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations