Geometry & MOs

Info

ID:	43889
PubChem CID:	10321934
Reduced:	ClF6N6H9C18 (1)
Stoich.:	AB6C6D9E18 (1)
Weight, g/mol:	458.379367
ΔH_f, kcal/mol:	-163.61
Dipole, Da:	10.2
IP(EA), eV:	-8.95(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] octanethioate

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)C2=CC3=NN=C(N3N=C2)NC4=C(C=C(C=C4)C(F)(F)F)Cl)C(F)(F)F

DOS

IR

Vibrations