Geometry & MOs

Info

ID:

150796

PubChem CID:

53790492

Reduced:

Br2N2S2O8C39H39 (1)

Stoich.:

A2B2C2D8E39F39 (1)

Weight, g/mol:

331.120192

ΔHf, kcal/mol:

-197.85

Dipole, Da:

7.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.458658

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=C(C=C3)Br)CCCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=C(C=C6)Br)CCCCS(=O)(=O)O

DOS

IR

Vibrations