Geometry & MOs

Info

ID:

221816

PubChem CID:

85286172

Reduced:

F3S4N5O6C21H24 (1)

Stoich.:

A3B4C5D6E21F24 (1)

Weight, g/mol:

513.063289

ΔHf, kcal/mol:

-288.88

Dipole, Da:

6.67

IP(EA), eV:

 -8.4(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)CSCCN)C(=O)O)SC3=CC=CC=C3CSC(=[NH2+])N.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations