Geometry & MOs

Info

ID:	416093
PubChem CID:	135089101
Reduced:	FNO3C17H24 (1)
Stoich.:	ABC3D17E24 (1)
Weight, g/mol:	334.200491
ΔH_f, kcal/mol:	-189.49
Dipole, Da:	3.49
IP(EA), eV:	-9.5(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

Drug info:

PubChemData

Smile

CCC[C@@]1(CCN(C[C@H]1O)C(=O)C2=C(C=CC=C2F)C)CO

DOS

IR

Vibrations