Geometry & MOs

Info

ID:

226048

PubChem CID:

87268808

Reduced:

N2O2Cl3H23C26 (1)

Stoich.:

A2B2C3D23E26 (1)

Weight, g/mol:

720.216668

ΔHf, kcal/mol:

-16.79

Dipole, Da:

4.14

IP(EA), eV:

 -8.29(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3R,5S)-1-[2-(carbamothioylamino)-2-cyclohexylacetyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-chloro-1,3-dihydroisoindole-2-carboxylic acid

Drug info:

PubChemData

Smile

CCNC1=C(OC2=NC(=C(C=C12)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl)CC(C)(C)C=O

DOS

IR

Vibrations