Geometry & MOs

Info

ID:	153419
PubChem CID:	56312612
Reduced:	ClFO2N3C23H23 (1)
Stoich.:	ABC2D3E23F23 (1)
Weight, g/mol:	412.146617
ΔH_f, kcal/mol:	-55.78
Dipole, Da:	4.24
IP(EA), eV:	-8.89(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)COC2=C3C(=C(C=C2)Cl)C=CC=N3)CC4=CC=CC=C4F

DOS

IR

Vibrations