Geometry & MOs

Info

ID:	307009
PubChem CID:	125264633
Reduced:	N3O3C16H25 (1)
Stoich.:	A3B3C16D25 (1)
Weight, g/mol:	330.216809
ΔH_f, kcal/mol:	-109.18
Dipole, Da:	1.65
IP(EA), eV:	-8.91(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,3aR,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)N[C@H]2CN([C@H]3[C@@H]2OCCC3)CCOC

DOS

IR

Vibrations