Geometry & MOs

Info

ID:	298049
PubChem CID:	117647397
Reduced:	FO3N8C25H31 (1)
Stoich.:	AB3C8D25E31 (1)
Weight, g/mol:	510.250315
ΔH_f, kcal/mol:	-97.48
Dipole, Da:	7.06
IP(EA), eV:	-8.69(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=C(C=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N)F

DOS

IR

Vibrations