Geometry & MOs

Info

ID:

192190

PubChem CID:

78239323

Reduced:

BrN2S2O4H14C21 (1)

Stoich.:

AB2C2D4E14F21 (1)

Weight, g/mol:

435.045096

ΔHf, kcal/mol:

-14.75

Dipole, Da:

13.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.959930

Charge, e:

 -1

Chem-info

IUPAC name:

4-[5-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C(=C4C(=O)N(C(=S)S4)CCC(=O)[O-])C2=O

DOS

IR

Vibrations