Geometry & MOs

Info

ID:

229054

PubChem CID:

87566850

Reduced:

NSO3C7H9 (2)

Stoich.:

ABC3D7E9 (2)

Weight, g/mol:

907.389174

ΔHf, kcal/mol:

-237.28

Dipole, Da:

8.21

IP(EA), eV:

 -9.18(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-4-carbamoyl-2-[(2S)-2-(N-[(2S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-4,4-difluoropyrrolidin-2-yl]-2,3-dimethylanilino)-4,4-difluoropyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid

Drug info:

PubChemData

Smile

C/C(=C\1/C(=O)C=CC=C1O)/NC(CSSCC(C(=O)O)N)C(=O)O

DOS

IR

Vibrations