Geometry & MOs

Info

ID:

221815

PubChem CID:

85286171

Reduced:

N6O7C32H46 (1)

Stoich.:

A6B7C32D46 (1)

Weight, g/mol:

627.056153

ΔHf, kcal/mol:

-334.15

Dipole, Da:

3.73

IP(EA), eV:

 -9.16(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[amino-[[2-[[7-[[2-(2-aminoethylsulfanyl)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)NC(CC2=CN=CN2COC34CC5CC(C3)CC(C5)C4)C(=O)N6CCCC6C(=O)N

DOS

IR

Vibrations