Geometry & MOs

Info

ID:

297251

PubChem CID:

117614163

Reduced:

F3N3O3C31H40 (1)

Stoich.:

A3B3C3D31E40 (1)

Weight, g/mol:

510.204925

ΔHf, kcal/mol:

-280.25

Dipole, Da:

4.06

IP(EA), eV:

 -8.55(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-[3-[[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1C[C@H]1C2=CC(=C(C=C2)N(CC(C)CC(F)(F)F)C3CCCCC3)NC(=O)NC4=CC=C(C=C4)C

DOS

IR

Vibrations