Geometry & MOs

Info

ID:

135228

PubChem CID:

51836697

Reduced:

N3O6C29H32 (1)

Stoich.:

A3B6C29D32 (1)

Weight, g/mol:

479.205636

ΔHf, kcal/mol:

-104.76

Dipole, Da:

3.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.027082

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)[C@H](C(=O)NC2CCCCC2)N(CC3=CC=C(O3)C)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])[O-])C

DOS

IR

Vibrations