Geometry & MOs

Info

ID:

136652

PubChem CID:

52078912

Reduced:

S2N4O5C24H26 (1)

Stoich.:

A2B4C5D24E26 (1)

Weight, g/mol:

514.134462

ΔHf, kcal/mol:

-111.27

Dipole, Da:

8.58

IP(EA), eV:

 -8.28(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=NN2[C@@H]3CCS(=O)(=O)C3)C(=O)NC4=NC(=CS4)C5=CC6=C(C=C5)OCCCO6

DOS

IR

Vibrations