Geometry & MOs

Info

ID:	448988
PubChem CID:	135294997
Reduced:	N3O3C27H31 (1)
Stoich.:	A3B3C27D31 (1)
Weight, g/mol:	322.142976
ΔH_f, kcal/mol:	-31.94
Dipole, Da:	5.54
IP(EA), eV:	-8.16(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CN(C3=C2N=CC(=C3)C4=C(ON=C4C)C)CC5(CCOCC5)C)OC

DOS

IR

Vibrations