Geometry & MOs

Info

ID:	136649
PubChem CID:	52078758
Reduced:	S2O3N4C23H33 (1)
Stoich.:	A2B3C4D23E33 (1)
Weight, g/mol:	455.133734
ΔH_f, kcal/mol:	-82.38
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.038036
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)[C@@H](CNC(=O)C2=NN(C3=C2CCCC3)[C@H]4CCS(=O)(=O)C4)C5=CC=CS5

DOS

IR

Vibrations