Geometry & MOs

Info

ID:

12048

PubChem CID:

127782

Reduced:

S3N6O7C24H25 (1)

Stoich.:

A3B6C7D24E25 (1)

Weight, g/mol:

605.094686

ΔHf, kcal/mol:

-140.11

Dipole, Da:

12.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.910163

Charge, e:

 1

Chem-info

IUPAC name:

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)C(=NOCC(=O)O)C5=CSC(=N5)N)SC3)C(=O)O

DOS

IR

Vibrations