Geometry & MOs

Info

ID:	153508
PubChem CID:	56312742
Reduced:	N2O2F4C21H22 (1)
Stoich.:	A2B2C4D21E22 (1)
Weight, g/mol:	454.193567
ΔH_f, kcal/mol:	-238.83
Dipole, Da:	8.42
IP(EA), eV:	-9.16(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)COC2=CC=C(C=C2)C(F)(F)F)CC3=CC=CC=C3F

DOS

IR

Vibrations