Geometry & MOs

Info

ID:	306930
PubChem CID:	125264381
Reduced:	N3O3C18H19 (1)
Stoich.:	A3B3C18D19 (1)
Weight, g/mol:	345.162332
ΔH_f, kcal/mol:	-60.78
Dipole, Da:	4.87
IP(EA), eV:	-9.2(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3aS,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CC1=C(OC=C1)C(=O)N2CC[C@@H]3[C@@H]2CCC(=O)N3C4=CN=CC=C4

DOS

IR

Vibrations