Geometry & MOs

Info

ID:

305193

PubChem CID:

124767458

Reduced:

S2N3O3C23H23 (1)

Stoich.:

A2B3C3D23E23 (1)

Weight, g/mol:

454.137616

ΔHf, kcal/mol:

4.57

Dipole, Da:

6.43

IP(EA), eV:

 -8.81(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3S,3aR,6aR)-5-benzyl-3-(2-carboxyethyl)-1-(2,4-dihydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1([C@H](SC(=S)N1C)N2[C@@H]([C@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5)C

DOS

IR

Vibrations