Geometry & MOs

Info

ID:

231366

PubChem CID:

87573558

Reduced:

KSH6O7C8 (1)

Stoich.:

ABC6D7E8 (1)

Weight, g/mol:

748.131237

ΔHf, kcal/mol:

-326.32

Dipole, Da:

9.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.923299

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-(1,3-thiazol-4-yl)propanoate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)C(=O)O)S(=O)(=O)O)C(=O)O.[K]

DOS

IR

Vibrations