Geometry & MOs

Info

ID:	391269
PubChem CID:	135004026
Reduced:	O4N5H19C23 (1)
Stoich.:	A4B5C19D23 (1)
Weight, g/mol:	518.205301
ΔH_f, kcal/mol:	20.97
Dipole, Da:	2.9
IP(EA), eV:	-9.53(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1R,3R,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-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

CCOC(=O)C1=C(C(C(C1=NC2=C(C=CC=C2C)C)(C#N)C#N)(C#N)C#N)C(=O)OCC

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

CCOC(=O)C1=C(C(C(C1=NC2=C(C=CC=C2C)C)(C#N)C#N)(C#N)C#N)C(=O)OCC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):