Geometry & MOs

Info

ID:	416283
PubChem CID:	135089295
Reduced:	SN2O2C18H22 (1)
Stoich.:	AB2C2D18E22 (1)
Weight, g/mol:	340.189926
ΔH_f, kcal/mol:	-45.66
Dipole, Da:	3.07
IP(EA), eV:	-9.03(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CO1)NC(=O)CCCC2=CC=CS2)CC3=CC=NC=C3

DOS

IR

Vibrations