Geometry & MOs

Info

ID:

298048

PubChem CID:

117647391

Reduced:

FO3N8C28H37 (1)

Stoich.:

AB3C8D28E37 (1)

Weight, g/mol:

510.250315

ΔHf, kcal/mol:

-103.52

Dipole, Da:

8.08

IP(EA), eV:

 -8.61(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-3-fluoro-6-[3-(triazol-2-yl)anilino]pyridin-2-yl]amino]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)N[C@H]([C@H]3CC3(C)C)[C@H](C)NC(=O)OC(C)(C)C)N4C=CC=N4

DOS

IR

Vibrations