Geometry & MOs

Info

ID:	394271
PubChem CID:	135022665
Reduced:	SN2O12C24H30 (1)
Stoich.:	AB2C12D24E30 (1)
Weight, g/mol:	603.216319
ΔH_f, kcal/mol:	-519.7
Dipole, Da:	4.13
IP(EA), eV:	-9.28(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-oxopentyl (2R,4R,5R)-5-acetamido-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

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

CC(=O)N[C@@H]1[C@@H](C[C@@](OC1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)O)SC2=CC=CC=N2)OC(=O)C

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

CC(=O)N[C@@H]1[C@@H](C[C@@](OC1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)O)SC2=CC=CC=N2)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):