Geometry & MOs

Info

ID:	228955
PubChem CID:	87566387
Reduced:	FSN4O4C21H25 (1)
Stoich.:	ABC4D4E21F25 (1)
Weight, g/mol:	222.146724
ΔH_f, kcal/mol:	-136.09
Dipole, Da:	3.79
IP(EA), eV:	-9.19(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butane-1,4-diol;2-propoxypropanoic acid

Drug info:

PubChemData

Smile

COC(=O)C(C1=CC=CC=C1F)N2CCC(/C(=C\C3=CN=NN3CCCC(=O)O)/C2)S

DOS

IR

Vibrations