Geometry & MOs

Info

ID:	306947
PubChem CID:	125264401
Reduced:	NOC6H9 (3)
Stoich.:	ABC6D9 (3)
Weight, g/mol:	324.195011
ΔH_f, kcal/mol:	-104.03
Dipole, Da:	2.73
IP(EA), eV:	-8.36(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-1-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

Drug info:

PubChemData

Smile

CN(C)C(=O)N[C@H]1CN([C@@H]2[C@@H]1OCCC2)CC3=CC=C(C=C3)OC

DOS

IR

Vibrations