Geometry & MOs

Info

ID:	186477
PubChem CID:	77438794
Reduced:	O4N7C29H31 (1)
Stoich.:	A4B7C29D31 (1)
Weight, g/mol:	415.218367
ΔH_f, kcal/mol:	-21.76
Dipole, Da:	10.96
IP(EA), eV:	-8.93(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2,6-difluorophenyl)-3-(2-piperidin-3-yloxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

Drug info:

PubChemData

Smile

C1CCOC(C1)N2C3=C(C=C(C=C3)C4=CN=CC(=N4)C5CC5)C(=N2)C6=CN=CC(=N6)OC7CCCN(C7)C(=O)O

DOS

IR

Vibrations