Geometry & MOs

Info

ID:	426957
PubChem CID:	135154700
Reduced:	O2N5C18H21 (1)
Stoich.:	A2B5C18D21 (1)
Weight, g/mol:	397.166251
ΔH_f, kcal/mol:	19.29
Dipole, Da:	6.91
IP(EA), eV:	-8.6(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(3R,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

Drug info:

PubChemData

Smile

CC1=CN2C=CN=C2N=C1N3CCC(CC3)OC4=CN=C(C=C4)OC

DOS

IR

Vibrations