Geometry & MOs

Info

ID:	306880
PubChem CID:	125264160
Reduced:	ON2C8H11 (2)
Stoich.:	AB2C8D11 (2)
Weight, g/mol:	343.180839
ΔH_f, kcal/mol:	-56.84
Dipole, Da:	4.1
IP(EA), eV:	-9.45(-0.3)
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]-(4-fluorophenyl)methanone

Drug info:

PubChemData

Smile

CN(C)C(=O)CN1CC[C@@H]2[C@H]1CC(=O)N2CC3=CN=CC=C3

DOS

IR

Vibrations