Geometry & MOs

Info

ID:

230521

PubChem CID:

87571222

Reduced:

FSN2O3C14H15 (2)

Stoich.:

ABC2D3E14F15 (2)

Weight, g/mol:

528.211923

ΔHf, kcal/mol:

-259.96

Dipole, Da:

8.8

IP(EA), eV:

 -8.25(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-6-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl methyl carbonate

Drug info:

PubChemData

Smile

C1CNCCC1S(=O)(=O)C2=CC=C(C=C2)C(C(=O)NC3=NC=C(S3)N4CCC(CC4)C(=O)O)OC5=C(C=C(C=C5)F)F

DOS

IR

Vibrations