Geometry & MOs

Info

ID:	307047
PubChem CID:	125264784
Reduced:	FON4C17H17 (1)
Stoich.:	ABC4D17E17 (1)
Weight, g/mol:	330.180424
ΔH_f, kcal/mol:	-12.34
Dipole, Da:	3.0
IP(EA), eV:	-8.93(-0.52)
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]-(5-methyl-1,2-oxazol-3-yl)methanone

Drug info:

PubChemData

Smile

C1CC(=O)N([C@H]2[C@H]1N(CC2)C3=NC=C(C=N3)F)C4=CC=CC=C4

DOS

IR

Vibrations