Geometry & MOs

Info

ID:

234334

PubChem CID:

92298199

Reduced:

SN3O9H19C25 (1)

Stoich.:

AB3C9D19E25 (1)

Weight, g/mol:

537.0842

ΔHf, kcal/mol:

-183.8

Dipole, Da:

6.01

IP(EA), eV:

 -9.24(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[(2S)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N2[C@@H](C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C2=O)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations