Geometry & MOs

Info

ID:

35054

PubChem CID:

7979238

Reduced:

SN3O4C21H23 (1)

Stoich.:

AB3C4D21E23 (1)

Weight, g/mol:

413.140927

ΔHf, kcal/mol:

-99.36

Dipole, Da:

5.71

IP(EA), eV:

 -9.14(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Smile

C[C@](C#N)(C1CC1)NC(=O)COC(=O)[C@@H]2CS[C@@]3(N2C(=O)CC3)C4=CC=CC=C4

DOS

IR

Vibrations