Geometry & MOs

Info

ID:

307817

PubChem CID:

125309547

Reduced:

SCl2N5O6C21H27 (1)

Stoich.:

AB2C5D6E21F27 (1)

Weight, g/mol:

604.243224

ΔHf, kcal/mol:

-229.93

Dipole, Da:

10.31

IP(EA), eV:

 -9.15(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S,6S)-6-[(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1)C(=O)N[C@H]2CCN(C[C@H]2OC)C3=NC(=C(S3)C(=O)O)C(=O)N[C@@H](C)COC)Cl)Cl

DOS

IR

Vibrations