Geometry & MOs

Info

ID:	306969
PubChem CID:	125264463
Reduced:	ON5C20H23 (1)
Stoich.:	AB5C20D23 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	58.28
Dipole, Da:	6.6
IP(EA), eV:	-9.16(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,3aS,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations