Geometry & MOs

Info

ID:

222968

PubChem CID:

85333571

Reduced:

O2N3C23H25 (2)

Stoich.:

A2B3C23D25 (2)

Weight, g/mol:

753.040511

ΔHf, kcal/mol:

-84.23

Dipole, Da:

8.38

IP(EA), eV:

 -8.79(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[3-[(1,2-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl)sulfanyl]prop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCC(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NC(CC5=CC6=CC=CC=C6C=C5)C(=O)NCCCN)N

DOS

IR

Vibrations