Geometry & MOs

Info

ID:	306866
PubChem CID:	125263971
Reduced:	SN2O4C16H30 (1)
Stoich.:	AB2C4D16E30 (1)
Weight, g/mol:	327.172896
ΔH_f, kcal/mol:	-189.67
Dipole, Da:	4.21
IP(EA), eV:	-8.52(0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3aR,7aR)-5-methylsulfonyl-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

CN1CCC(CC1)COC[C@@H]2CC[C@H]3[C@@H](O2)CCN3S(=O)(=O)C

DOS

IR

Vibrations