Geometry & MOs

Info

ID:	306830
PubChem CID:	125258698
Reduced:	O3N5C17H21 (1)
Stoich.:	A3B5C17D21 (1)
Weight, g/mol:	343.16444
ΔH_f, kcal/mol:	-21.38
Dipole, Da:	4.19
IP(EA), eV:	-9.66(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3aR,7aR)-5-(1,2-oxazole-5-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1[C@H]2CCN(C[C@@H]2C[C@H]1CN3C=CC=N3)C(=O)C4=CC=NO4

DOS

IR

Vibrations