Geometry & MOs

Info

ID:	164705
PubChem CID:	74441994
Reduced:	ON4C25H25 (1)
Stoich.:	AB4C25D25 (1)
Weight, g/mol:	407.112662
ΔH_f, kcal/mol:	82.11
Dipole, Da:	4.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984449
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

Drug info:

PubChemData

Smile

C1C[NH+](CC1NC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43)CC5=CC=CC=C5

DOS

IR

Vibrations