Geometry & MOs

Info

ID:	237177
PubChem CID:	92717766
Reduced:	FO2N6C23H27 (1)
Stoich.:	AB2C6D23E27 (1)
Weight, g/mol:	458.206639
ΔH_f, kcal/mol:	-22.62
Dipole, Da:	8.73
IP(EA), eV:	-9.37(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-5-[(3S)-1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1CCC(C1)CC(=O)N2CCC[C@@H](C2)C3=NC(=O)C4=NNN(C4=N3)CC5=CC=C(C=C5)F

DOS

IR

Vibrations