Geometry & MOs

Info

ID:

334270

PubChem CID:

127252822

Reduced:

ClN3O9H30C35 (1)

Stoich.:

AB3C9D30E35 (1)

Weight, g/mol:

584.220575

ΔHf, kcal/mol:

-260.65

Dipole, Da:

8.35

IP(EA), eV:

 -8.81(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC=C(O4)C5=CC=C(C=C5)C(=O)C)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations