Geometry & MOs

Info

ID:	43709
PubChem CID:	10321679
Reduced:	O2N5C27H27 (1)
Stoich.:	A2B5C27D27 (1)
Weight, g/mol:	453.248838
ΔH_f, kcal/mol:	51.38
Dipole, Da:	2.99
IP(EA), eV:	-9.34(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-(4-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3[C@H](C[C@H](C2=O)N=[N+]=[N-])C4=CC=CC=C4

DOS

IR

Vibrations