Geometry & MOs

Info

ID:

163790

PubChem CID:

74380272

Reduced:

FO2S2N5H22C24 (1)

Stoich.:

AB2C2D5E22F24 (1)

Weight, g/mol:

695.314198

ΔHf, kcal/mol:

-5.05

Dipole, Da:

2.35

IP(EA), eV:

 -9.18(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-[4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N2C=CSC2=N1)C(=O)NCC3CC4CC4N3C(=O)C5=C(SC(=N5)C)C6=CC(=CC=C6)F

DOS

IR

Vibrations