Geometry & MOs

Info

ID:	307098
PubChem CID:	125267565
Reduced:	FN3O3H22C23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	407.16452
ΔH_f, kcal/mol:	-55.32
Dipole, Da:	3.72
IP(EA), eV:	-9.07(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(1,3-benzodioxol-5-yl)-4H-pyrazol-3-yl]-[(3S)-3-(4-fluorophenyl)azepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CCN(C[C@H](C1)C2=CC=C(C=C2)F)C(=O)C3=NN=C(C3)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations