Geometry & MOs

Info

ID:	175681
PubChem CID:	75934840
Reduced:	ClN3O4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	419.199563
ΔH_f, kcal/mol:	-137.79
Dipole, Da:	6.48
IP(EA), eV:	-8.99(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(1,7a-dihydrobenzimidazol-2-ylidene)-1,4-diazepan-4-ium-1-yl]-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CN1C2CCN(CC2)C(=O)C3CC(=O)N(C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations