Geometry & MOs

Info

ID:

136648

PubChem CID:

52078663

Reduced:

ClSN4O4C24H31 (1)

Stoich.:

ABC4D4E24F31 (1)

Weight, g/mol:

477.199408

ΔHf, kcal/mol:

-127.0

Dipole, Da:

7.86

IP(EA), eV:

 -8.98(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=NN2[C@H]3CCS(=O)(=O)C3)C(=O)NC[C@@H](C4=CC=C(C=C4)Cl)N5CCOCC5

DOS

IR

Vibrations