Geometry & MOs

Info

ID:	416617
PubChem CID:	135089834
Reduced:	O3N4C19H22 (1)
Stoich.:	A3B4C19D22 (1)
Weight, g/mol:	252.129634
ΔH_f, kcal/mol:	-44.53
Dipole, Da:	5.17
IP(EA), eV:	-9.02(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=NC=C(C=N2)CN3C[C@@H]4COC[C@H](C3)NC4=O

DOS

IR

Vibrations