Geometry & MOs

Info

ID:

173538

PubChem CID:

75649759

Reduced:

BrFN3O5H12C22 (1)

Stoich.:

ABC3D5E12F22 (1)

Weight, g/mol:

401.025246

ΔHf, kcal/mol:

-5.53

Dipole, Da:

4.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.776471

Charge, e:

 0

Chem-info

IUPAC name:

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-(4-hydroxy-6-oxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2C(=C(C3=CC=C(C=C3)[N+](=O)[O-])[O-])C(=O)C(=NC4=NC=C(C=C4)Br)O2)F

DOS

IR

Vibrations