Geometry & MOs

Info

ID:	415840
PubChem CID:	135088842
Reduced:	O2N5C22H23 (1)
Stoich.:	A2B5C22D23 (1)
Weight, g/mol:	336.106312
ΔH_f, kcal/mol:	-3.32
Dipole, Da:	3.8
IP(EA), eV:	-9.29(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)C4=CC=CC=C4)CN(C1)C(=O)C5=NNC(=O)CC5

DOS

IR

Vibrations