Geometry & MOs

Info

ID:	80819
PubChem CID:	49846232
Reduced:	SCl2N2O6H18C19 (1)
Stoich.:	AB2C2D6E18F19 (1)
Weight, g/mol:	468.0758
ΔH_f, kcal/mol:	-179.92
Dipole, Da:	4.89
IP(EA), eV:	-9.59(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=COC(=C1)C2=NN=C(S2)CC3=CC(=C(C=C3Cl)Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=COC(=C1)C2=NN=C(S2)CC3=CC(=C(C=C3Cl)Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):