Geometry & MOs

Info

ID:	306951
PubChem CID:	125264406
Reduced:	OSN5C17H23 (1)
Stoich.:	ABC5D17E23 (1)
Weight, g/mol:	331.146681
ΔH_f, kcal/mol:	33.24
Dipole, Da:	6.63
IP(EA), eV:	-9.1(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(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]-thiophen-2-ylmethanone

Drug info:

PubChemData

Smile

CN1[C@@H]2CCN(C[C@H]2C[C@H]1CN3C=NC=N3)C(=O)CC4=CSC=C4

DOS

IR

Vibrations