Geometry & MOs

Info

ID:	56002
PubChem CID:	17398302
Reduced:	OSF4N4C14H14 (1)
Stoich.:	ABC4D4E14F14 (1)
Weight, g/mol:	389.173942
ΔH_f, kcal/mol:	-180.84
Dipole, Da:	4.32
IP(EA), eV:	-9.47(-0.88)
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]-(3-phenyl-1H-pyrazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=C(C=C1)F)SC2=NN=C(N2C)C(F)(F)F

DOS

IR

Vibrations