Geometry & MOs

Info

ID:	153509
PubChem CID:	56312743
Reduced:	ClFON4C25H28 (1)
Stoich.:	ABCD4E25F28 (1)
Weight, g/mol:	440.177917
ΔH_f, kcal/mol:	-26.51
Dipole, Da:	4.03
IP(EA), eV:	-8.89(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations