Geometry & MOs

Info

ID:	304676
PubChem CID:	124766044
Reduced:	NO2C11H11 (2)
Stoich.:	AB2C11D11 (2)
Weight, g/mol:	398.130028
ΔH_f, kcal/mol:	-106.66
Dipole, Da:	3.85
IP(EA), eV:	-9.16(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,3R,3aR,6aR)-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

CC1=CC=CC=C1[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@](N2)(C)C(=O)OC

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

CC1=CC=CC=C1[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@](N2)(C)C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):