Geometry & MOs

Info

ID:	444252
PubChem CID:	135261861
Reduced:	S2F3O7N8C39H39 (1)
Stoich.:	A2B3C7D8E39F39 (1)
Weight, g/mol:	247.120843
ΔH_f, kcal/mol:	-315.41
Dipole, Da:	19.04
IP(EA), eV:	-9.07(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=S)N1C2=CC=C(C=C2)OCCN3CCN(CC3)CCNC4=CC5=C(C=C4)C(=O)N(S5(=O)=O)C6CCC(=O)NC6=O)C7=CC(=C(C=C7)C#N)C(F)(F)F)C

DOS

IR

Vibrations