Geometry & MOs

Info

ID:	153424
PubChem CID:	56312617
Reduced:	ClFON4C23H24 (1)
Stoich.:	ABCD4E23F24 (1)
Weight, g/mol:	445.183541
ΔH_f, kcal/mol:	-12.06
Dipole, Da:	2.35
IP(EA), eV:	-8.88(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=CC(=CC=C2)Cl)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations