Geometry & MOs

Info

ID:

320970

PubChem CID:

126664313

Reduced:

ClN4O4C24H25 (1)

Stoich.:

AB4C4D24E25 (1)

Weight, g/mol:

666.265412

ΔHf, kcal/mol:

-58.16

Dipole, Da:

6.53

IP(EA), eV:

 -9.54(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

COC1CCC(CC1)(C2=CC=C(C=C2)Cl)C(C(=O)N3C(COC3=O)C4=CC=CC=C4)N=[N+]=[N-]

DOS

IR

Vibrations