Geometry & MOs

Info

ID:	306892
PubChem CID:	125264209
Reduced:	FO2N5C17H20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	333.216475
ΔH_f, kcal/mol:	-55.05
Dipole, Da:	2.67
IP(EA), eV:	-8.81(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,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]-(oxan-4-yl)methanone

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)N[C@@H]2CN([C@H]3[C@H]2OCCC3)C4=NC=C(C=N4)F

DOS

IR

Vibrations