Geometry & MOs

Info

ID:	401298
PubChem CID:	135050841
Reduced:	N4O7H10C12 (1)
Stoich.:	A4B7C10D12 (1)
Weight, g/mol:	226.963019
ΔH_f, kcal/mol:	-54.88
Dipole, Da:	5.98
IP(EA), eV:	-10.41(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-2-cyanoethanedithioic acid

Drug info:

PubChemData

Smile

COC(=O)C1C2C3=NOC(=C3C=CC2(N=N1)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations