Geometry & MOs

Info

ID:	304677
PubChem CID:	124766045
Reduced:	SN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	398.130028
ΔH_f, kcal/mol:	-110.64
Dipole, Da:	1.87
IP(EA), eV:	-8.85(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,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)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC=C(C=C4)C)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

CCOC(=O)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC=C(C=C4)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):