Geometry & MOs

Info

ID:	167188
PubChem CID:	74793209
Reduced:	ON4C21H27 (1)
Stoich.:	AB4C21D27 (1)
Weight, g/mol:	386.170237
ΔH_f, kcal/mol:	57.69
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041477
Charge, e:	1

Chem-info

IUPAC name:

[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl-methyl-(oxolan-3-yl)azanium

Drug info:

PubChemData

Smile

CC(C)(C#CC1=CC=C(C=C1)C[NH2+]C2CCCN(C2)C3=NC=CC=N3)O

DOS

IR

Vibrations