Geometry & MOs

Info

ID:	153916
PubChem CID:	56313254
Reduced:	N2F3O3C21H23 (1)
Stoich.:	A2B3C3D21E23 (1)
Weight, g/mol:	464.222369
ΔH_f, kcal/mol:	-218.6
Dipole, Da:	4.54
IP(EA), eV:	-8.7(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)OC(F)F

DOS

IR

Vibrations