Geometry & MOs

Info

ID:

83675

PubChem CID:

49859980

Reduced:

F3O3N5C32H36 (1)

Stoich.:

A3B3C5D32E36 (1)

Weight, g/mol:

822.14831

ΔHf, kcal/mol:

-199.58

Dipole, Da:

8.73

IP(EA), eV:

 -8.38(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-(6-chloro-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-cyclohexane]-1'-yl)amino]hexanoic acid;hydrobromide

Drug info:

PubChemData

Smile

C1CCN(C1)C[C@@H]2CCCN2C(=O)C3=CC=C(C=C3)C4=CC5=C(NCCN5CC6=CC=CC=C6)N=C4.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations