Geometry & MOs

Info

ID:	420477
PubChem CID:	135113333
Reduced:	ClFSO2N3C20H21 (1)
Stoich.:	ABCD2E3F20G21 (1)
Weight, g/mol:	274.204513
ΔH_f, kcal/mol:	-83.23
Dipole, Da:	3.17
IP(EA), eV:	-9.66(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(4,6-dimethylpyridin-2-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CNC(=O)[C@]1(C[C@H]2CC[C@@H]1N2C(=O)CC3=C(C=C(C=C3)F)Cl)CC4=CSC=N4

DOS

IR

Vibrations