Geometry & MOs

Info

ID:	11698
PubChem CID:	119316
Reduced:	N2S2O10C17H22 (1)
Stoich.:	A2B2C10D17E22 (1)
Weight, g/mol:	478.071587
ΔH_f, kcal/mol:	-351.49
Dipole, Da:	9.76
IP(EA), eV:	-8.74(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

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

COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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

COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):