Geometry & MOs

Info

ID:

427396

PubChem CID:

135158263

Reduced:

N2O3C12H16 (3)

Stoich.:

A2B3C12D16 (3)

Weight, g/mol:

546.259068

ΔHf, kcal/mol:

-278.34

Dipole, Da:

7.87

IP(EA), eV:

 -8.29(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-cyano-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H]([C@H]([C@@H](C[C@H](O1)CN2C=C(N=N2)COCCOCCOCCNC(=O)/C(=C/C3=CC4=C(C=C3)C=C(C=C4)N5CCCCC5)/C#N)O)O)O

DOS

IR

Vibrations