Geometry & MOs

Info

ID:	306837
PubChem CID:	125258733
Reduced:	SN2O2C15H18 (1)
Stoich.:	AB2C2D15E18 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	-46.73
Dipole, Da:	5.88
IP(EA), eV:	-8.53(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3aS,7aS)-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

C1CN([C@H]2[C@@H]1N(C(=O)C2)C3=CSC=C3)C(=O)CC4CC4

DOS

IR

Vibrations