Geometry & MOs

Info

ID:

306924

PubChem CID:

125264354

Reduced:

ON5C18H23 (1)

Stoich.:

AB5C18D23 (1)

Weight, g/mol:

344.23246

ΔHf, kcal/mol:

37.54

Dipole, Da:

4.0

IP(EA), eV:

 -9.03(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3aR,7aR)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(3H-pyrrol-2-yl)methanone

Drug info:

PubChemData

Smile

CN1[C@H]2CCN(C[C@@H]2C[C@H]1CN3C=CC=N3)C(=O)C4=CC=CC=N4

DOS

IR

Vibrations