Geometry & MOs

Info

ID:	422515
PubChem CID:	135117966
Reduced:	ClN3O3C16H22 (1)
Stoich.:	AB3C3D16E22 (1)
Weight, g/mol:	307.158372
ΔH_f, kcal/mol:	-99.36
Dipole, Da:	9.43
IP(EA), eV:	-8.57(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1CN2CCN3CCNC(=O)C3C2)Cl)OC

DOS

IR

Vibrations