Geometry & MOs

Info

ID:	193802
PubChem CID:	78440197
Reduced:	ON2Cl3C13H16 (1)
Stoich.:	AB2C3D13E16 (1)
Weight, g/mol:	231.979007
ΔH_f, kcal/mol:	-22.66
Dipole, Da:	9.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755769
Charge, e:	-2

Chem-info

IUPAC name:

4-(2-carboxylato-1,2-dihydroxyethyl)-1,2,5-thiadiazole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)[NH2+]CC=C

DOS

IR

Vibrations