Geometry & MOs

Info

ID:	306956
PubChem CID:	125264429
Reduced:	N3C8H11 (2)
Stoich.:	A3B8C11 (2)
Weight, g/mol:	298.190595
ΔH_f, kcal/mol:	85.97
Dipole, Da:	2.15
IP(EA), eV:	-8.56(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations