Geometry & MOs

Info

ID:

135230

PubChem CID:

51836988

Reduced:

N3O8C26H26 (1)

Stoich.:

A3B8C26D26 (1)

Weight, g/mol:

509.179815

ΔHf, kcal/mol:

-152.62

Dipole, Da:

1.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.057171

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxoethyl]-2-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CN([C@@H](C2=CC3=C(C=C2)OCO3)C(=O)NC(C)(C)C)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])[O-]

DOS

IR

Vibrations