Geometry & MOs

Info

ID:	306838
PubChem CID:	125258739
Reduced:	O2N5C17H23 (1)
Stoich.:	A2B5C17D23 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	-5.39
Dipole, Da:	2.24
IP(EA), eV:	-9.07(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3aS,7aR)-5-(furan-3-ylmethyl)-2-(1,2,4-triazol-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=NC=N3)CC4=COC=C4

DOS

IR

Vibrations