Geometry & MOs

Info

ID:	64864
PubChem CID:	29204112
Reduced:	ClNO3C17H22 (1)
Stoich.:	ABC3D17E22 (1)
Weight, g/mol:	323.128821
ΔH_f, kcal/mol:	-125.93
Dipole, Da:	3.99
IP(EA), eV:	-9.12(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C(=O)C2=CC3=C(C(=C2)Cl)OCCCO3)C

DOS

IR

Vibrations