Geometry & MOs

Info

ID:

312009

PubChem CID:

126600775

Reduced:

N8O9C48H53 (1)

Stoich.:

A8B9C48D53 (1)

Weight, g/mol:

340.090665

ΔHf, kcal/mol:

-223.77

Dipole, Da:

17.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.347228

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-1-(4,5-dimethoxy-2-nitrobenzoyl)-3-hydroxypyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@H]4O)C2=NC5=C1C=C(C=C5)OC(=O)N(C)CCN6CC[N+](CC6)(CC)CC7=CC=C(C=C7)N8/C(=C/9\C=C(C(=CC9=O)O)C(C)C)/NNC8=O

DOS

IR

Vibrations