Geometry & MOs

Info

ID:	41875
PubChem CID:	8147592
Reduced:	ON3C24H32 (1)
Stoich.:	AB3C24D32 (1)
Weight, g/mol:	392.140593
ΔH_f, kcal/mol:	-5.62
Dipole, Da:	8.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786084
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH2+][C@H](C3=CC=C(C=C3)C(C)(C)C)C(C)C

DOS

IR

Vibrations