Geometry & MOs

Info

ID:	448778
PubChem CID:	135293546
Reduced:	ON6C20H20 (1)
Stoich.:	AB6C20D20 (1)
Weight, g/mol:	560.247121
ΔH_f, kcal/mol:	81.83
Dipole, Da:	5.79
IP(EA), eV:	-9.3(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6-hydroxy-4-[6-[[5-methanimidoyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridin-4-yl]amino]pyridin-2-yl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

C1CCC(C1)OC2=NC(=CN=C2)C3=NC=C(C(=C3)NC4=CC=CC=N4)C=N

DOS

IR

Vibrations