Geometry & MOs

Info

ID:	306833
PubChem CID:	125258702
Reduced:	FON2C16H21 (1)
Stoich.:	ABC2D16E21 (1)
Weight, g/mol:	298.204513
ΔH_f, kcal/mol:	-91.27
Dipole, Da:	4.48
IP(EA), eV:	-8.75(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-4-(cyclopropylmethyl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

Drug info:

PubChemData

Smile

CC(C)N1C[C@@H]2[C@H](C1)C3=C([C@H]2NC(=O)C)C=CC=C3F

DOS

IR

Vibrations