Geometry & MOs

Info

ID:	447506
PubChem CID:	135283442
Reduced:	BrClN2O2S2H18C21 (1)
Stoich.:	ABC2D2E2F18G21 (1)
Weight, g/mol:	357.033876
ΔH_f, kcal/mol:	-10.37
Dipole, Da:	6.41
IP(EA), eV:	-8.49(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(2-chlorophenyl)sulfanyl-3,5-dioxopyrazolidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)SC2=C(C(NC2=O)C(C3=CC=C(C=C3)Br)C4=CSC=C4)[O-])Cl.[NH4+]

DOS

IR

Vibrations