Geometry & MOs

Info

ID:	166794
PubChem CID:	74734724
Reduced:	SO2N3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	322.153107
ΔH_f, kcal/mol:	54.59
Dipole, Da:	19.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.140581
Charge, e:	1

Chem-info

IUPAC name:

[4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]azanium

Drug info:

PubChemData

Smile

C1C[NH2+]CC(C1CC(=O)NCC2=CC=CS2)CC3=NOC(=C3)C4=CC=CC=C4

DOS

IR

Vibrations