Geometry & MOs

Info

ID:	185092
PubChem CID:	77254196
Reduced:	F2S2N3O3H23C25 (1)
Stoich.:	A2B2C3D3E23F25 (1)
Weight, g/mol:	334.225643
ΔH_f, kcal/mol:	-104.24
Dipole, Da:	3.95
IP(EA), eV:	-9.02(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,2-dimethyl-1-phenylpropyl)-2-(2-hydroxypropyl)piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1S(=O)(=O)C2=CC=C(C=C2)C(=CC3CC(C(C3)F)F)C(=O)NC4=NC(=NS4)C5=CC=CC=C5

DOS

IR

Vibrations