Geometry & MOs

Info

ID:

51806

PubChem CID:

12014555

Reduced:

N3O4H11C15 (2)

Stoich.:

A3B4C11D15 (2)

Weight, g/mol:

684.120068

ΔHf, kcal/mol:

-18.03

Dipole, Da:

10.19

IP(EA), eV:

 -9.55(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,10'bR)-3-(2,4-dinitroanilino)-3'-(2,4-dinitrophenyl)-10'b-methylspiro[1,3-benzoxazine-4,2'-1H-pyrazolo[1,5-c][1,3]benzoxazine]-2,5'-dione

Drug info:

PubChemData

Smile

C[C@]12C[C@@]3(C4=CC=CC=C4OC(=O)N3NC5=CC=C(C=C5)[N+](=O)[O-])N(N1C(=O)OC6=CC=CC=C26)C7=CC=C(C=C7)[N+](=O)[O-]

DOS

IR

Vibrations