Geometry & MOs

Info

ID:	410429
PubChem CID:	135083225
Reduced:	NO6C7H12 (2)
Stoich.:	AB6C7D12 (2)
Weight, g/mol:	488.164224
ΔH_f, kcal/mol:	-442.74
Dipole, Da:	1.22
IP(EA), eV:	-10.5(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-[2-[(Z)-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyiminomethyl]phenyl]methylideneamino]oxyoxane-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

C(O)[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O/N=C\C=N/O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

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

C(O)[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O/N=C\C=N/O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):