Geometry & MOs

Info

ID:	310028
PubChem CID:	126572954
Reduced:	BrFN2O2H4C9 (1)
Stoich.:	ABC2D2E4F9 (1)
Weight, g/mol:	461.209208
ΔH_f, kcal/mol:	6.34
Dipole, Da:	2.59
IP(EA), eV:	-10.15(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxyethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C(C=C2[N+](=O)[O-])F)Br)N=C1

DOS

IR

Vibrations