Geometry & MOs

Info

ID:	59615
PubChem CID:	24890462
Reduced:	NO3F7C27H28 (1)
Stoich.:	AB3C7D27E28 (1)
Weight, g/mol:	444.238608
ΔH_f, kcal/mol:	-488.54
Dipole, Da:	4.24
IP(EA), eV:	-9.67(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]pyridin-2-yl]methanol

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CN3C(C2C4=CC=C(C=C4)F)CC(CC3=O)C(C)(C)O

DOS

IR

Vibrations