Geometry & MOs

Info

ID:	306918
PubChem CID:	125264332
Reduced:	SN2O2C15H16 (1)
Stoich.:	AB2C2D15E16 (1)
Weight, g/mol:	341.188546
ΔH_f, kcal/mol:	-18.55
Dipole, Da:	3.73
IP(EA), eV:	-8.5(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3aR,7aR)-5-ethylsulfonyl-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

Drug info:

PubChemData

Smile

C1CN([C@@H]2[C@H]1N(C(=O)C2)C3=CSC=C3)CC4=COC=C4

DOS

IR

Vibrations