Geometry & MOs

Info

ID:	55983
PubChem CID:	17398147
Reduced:	O2N5C20H25 (1)
Stoich.:	A2B5C20D25 (1)
Weight, g/mol:	341.142722
ΔH_f, kcal/mol:	-40.07
Dipole, Da:	8.79
IP(EA), eV:	-8.73(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)CC(=O)N2CCC(CC2)N3C4=CC=CC=C4NC3=O

DOS

IR

Vibrations