Geometry & MOs

Info

ID:	306919
PubChem CID:	125264334
Reduced:	SO2N5C15H27 (1)
Stoich.:	AB2C5D15E27 (1)
Weight, g/mol:	341.188546
ΔH_f, kcal/mol:	-50.22
Dipole, Da:	5.94
IP(EA), eV:	-9.1(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,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

CCS(=O)(=O)N1CC[C@@H]2[C@@H](C1)C[C@H](N2C(C)C)CN3C=NC=N3

DOS

IR

Vibrations