Geometry & MOs

Info

ID:

14025

PubChem CID:

401605

Reduced:

BrN6O9H21C29 (1)

Stoich.:

AB6C9D21E29 (1)

Weight, g/mol:

676.05534

ΔHf, kcal/mol:

-37.34

Dipole, Da:

4.93

IP(EA), eV:

 -9.56(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3-[5-(4-bromophenyl)furan-2-yl]-5-(2,4-dinitroanilino)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(C3C(O2)C(=O)N(C3=O)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C5=CC=C(O5)C6=CC=C(C=C6)Br)C(=O)N

DOS

IR

Vibrations