Geometry & MOs

Info

ID:	154664
PubChem CID:	56314152
Reduced:	O2N3F4C19H23 (1)
Stoich.:	A2B3C4D19E23 (1)
Weight, g/mol:	438.223118
ΔH_f, kcal/mol:	-272.35
Dipole, Da:	5.03
IP(EA), eV:	-9.14(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(4-fluorophenyl)-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)C2CC(=O)N(C2)CC(F)(F)F)CC3=CC=CC=C3F

DOS

IR

Vibrations