Geometry & MOs

Info

ID:	306953
PubChem CID:	125264417
Reduced:	ON5C17H21 (1)
Stoich.:	AB5C17D21 (1)
Weight, g/mol:	333.232874
ΔH_f, kcal/mol:	36.44
Dipole, Da:	2.0
IP(EA), eV:	-8.58(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3aS,7aR)-1-(cyclopropylmethyl)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

Drug info:

PubChemData

Smile

CN1C=C(C=N1)N2[C@@H]3CCN([C@H]3CCC2=O)CC4=CN=CC=C4

DOS

IR

Vibrations