Geometry & MOs

Info

ID:	228772
PubChem CID:	87565735
Reduced:	S2N3O5F6H14C19 (1)
Stoich.:	A2B3C5D6E14F19 (1)
Weight, g/mol:	354.225368
ΔH_f, kcal/mol:	-425.56
Dipole, Da:	8.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795631
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-hydroxybutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol

Drug info:

PubChemData

Smile

C[C@H]1C(=S)[N+](C(=O)N1CC2=CC=NC=C2)(C3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)OC(=O)C(F)(F)F

DOS

IR

Vibrations