Geometry & MOs

Info

ID:	382283
PubChem CID:	134973339
Reduced:	NS2O12C21H31 (1)
Stoich.:	AB2C12D21E31 (1)
Weight, g/mol:	508.205695
ΔH_f, kcal/mol:	-522.88
Dipole, Da:	4.75
IP(EA), eV:	-8.85(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6R,8aS)-6-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-8-hydroxy-6-nitro-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

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(=S)SC)OC(=O)C)OC(=O)C)(C(=O)OC)OC)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(=S)SC)OC(=O)C)OC(=O)C)(C(=O)OC)OC)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):