Geometry & MOs

Info

ID:	402930
PubChem CID:	135057905
Reduced:	NO16C21H29 (1)
Stoich.:	AB16C21D29 (1)
Weight, g/mol:	592.175183
ΔH_f, kcal/mol:	-605.02
Dipole, Da:	3.69
IP(EA), eV:	-10.11(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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[C@H]([C@H](C(O[C@]1(C(=O)O)OC2[C@H](C(O[C@H](C2O)OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)[C@@H]([C@@H](CO)O)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[C@H]([C@H](C(O[C@]1(C(=O)O)OC2[C@H](C(O[C@H](C2O)OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)[C@@H]([C@@H](CO)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):