Geometry & MOs

Info

ID:

230915

PubChem CID:

87572244

Reduced:

NSiO2C25H36 (1)

Stoich.:

ABC2D25E36 (1)

Weight, g/mol:

512.217009

ΔHf, kcal/mol:

-42.35

Dipole, Da:

2.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768878

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=C1CO)C)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2)O[Si])C

DOS

IR

Vibrations