Geometry & MOs

Info

ID:	418326
PubChem CID:	135104194
Reduced:	ClN3O3C20H26 (1)
Stoich.:	AB3C3D20E26 (1)
Weight, g/mol:	406.192629
ΔH_f, kcal/mol:	-81.84
Dipole, Da:	3.19
IP(EA), eV:	-9.38(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCCCC1)NC(=O)C2=C(ON=C2NCCOC)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations