Geometry & MOs

Info

ID:

229471

PubChem CID:

87567770

Reduced:

N2H46C71 (1)

Stoich.:

A2B46C71 (1)

Weight, g/mol:

564.126595

ΔHf, kcal/mol:

319.11

Dipole, Da:

4.0

IP(EA), eV:

 -8.02(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-4-cyano-1,3-thiazolidin-2-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=C(N2C4=CC=CC=C4)C=CC(=C3)C5=CC=C(C=C5)C6=CC7=C(C8=CC=CC=C8C(=C7C=C6)C9=CC=CC=C9C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C1C1=CC2=CC=CC=C2C=C1

DOS

IR

Vibrations