Geometry & MOs

Info

ID:	189756
PubChem CID:	77900473
Reduced:	SN2O4C18H28 (1)
Stoich.:	AB2C4D18E28 (1)
Weight, g/mol:	366.180424
ΔH_f, kcal/mol:	-172.64
Dipole, Da:	8.99
IP(EA), eV:	-8.85(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

Drug info:

PubChemData

Smile

CCCC1CN(CC1NS(=O)(=O)C)C(=O)COC2=CC(=C(C=C2)C)C

DOS

IR

Vibrations