Geometry & MOs

Info

ID:	306959
PubChem CID:	125264437
Reduced:	O2N3C17H29 (1)
Stoich.:	A2B3C17D29 (1)
Weight, g/mol:	339.172896
ΔH_f, kcal/mol:	-76.56
Dipole, Da:	3.98
IP(EA), eV:	-8.99(0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3aS,7aR)-1-(cyclopropylmethyl)-5-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

Drug info:

PubChemData

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CC(C)COC[C@@H]1CC[C@@H]2[C@@H](O1)CCN2CC3=NC=CN3C

DOS

IR

Vibrations