Geometry & MOs

Info

ID:	419995
PubChem CID:	135110668
Reduced:	SN2O3C16H24 (1)
Stoich.:	AB2C3D16E24 (1)
Weight, g/mol:	306.205576
ΔH_f, kcal/mol:	-109.14
Dipole, Da:	4.5
IP(EA), eV:	-8.78(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]propan-1-one

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)S(=O)(=O)C3=CC=CC=C3)CO

DOS

IR

Vibrations