Geometry & MOs

Info

ID:	414389
PubChem CID:	135087346
Reduced:	ClOSN4C16H17 (1)
Stoich.:	ABCD4E16F17 (1)
Weight, g/mol:	355.110584
ΔH_f, kcal/mol:	8.13
Dipole, Da:	3.89
IP(EA), eV:	-8.97(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)N)CN(C1)C(=O)C4=C(C=CS4)Cl

DOS

IR

Vibrations