Geometry & MOs

Info

ID:	306931
PubChem CID:	125264382
Reduced:	OSN5C17H23 (1)
Stoich.:	ABC5D17E23 (1)
Weight, g/mol:	345.162332
ΔH_f, kcal/mol:	31.91
Dipole, Da:	1.39
IP(EA), eV:	-9.3(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(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]-2-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CN1[C@H]2CCN(C[C@@H]2C[C@H]1CN3C=NC=N3)C(=O)CC4=CC=CS4

DOS

IR

Vibrations