Geometry & MOs

Info

ID:	226992
PubChem CID:	87559476
Reduced:	ClNBr2O4H16C19 (1)
Stoich.:	ABC2D4E16F19 (1)
Weight, g/mol:	503.058952
ΔH_f, kcal/mol:	-49.73
Dipole, Da:	5.3
IP(EA), eV:	-8.8(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-(dimethylsulfamoyl)phenyl]sulfanyl-5-fluorophenyl]methyl] N-aminocarbamothioate

Drug info:

PubChemData

Smile

COC(=O)/C(=N/OC)/C1=CC=CC=C1COC2=CC=CC(=C2Cl)C=C(Br)Br

DOS

IR

Vibrations