Geometry & MOs

Info

ID:

313568

PubChem CID:

126615918

Reduced:

FO3N4C21H25 (1)

Stoich.:

AB3C4D21E25 (1)

Weight, g/mol:

526.231516

ΔHf, kcal/mol:

-123.15

Dipole, Da:

4.51

IP(EA), eV:

 -8.67(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;(2S)-pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(CCOCC3)C(=C2)C(=O)NC4=NC(=CC=C4)F

DOS

IR

Vibrations