Geometry & MOs

Info

ID:	228870
PubChem CID:	87566019
Reduced:	O2F6N7C28H29 (1)
Stoich.:	A2B6C7D28E29 (1)
Weight, g/mol:	280.188589
ΔH_f, kcal/mol:	-254.16
Dipole, Da:	2.58
IP(EA), eV:	-8.74(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-hydroxybutoxy)butan-1-ol;methyl 4-hydroxybutanoate

Drug info:

PubChemData

Smile

CN1C(C2=C(N=C(C=C2)C3=C(C=CC=C3N4CCN(CC4)CC5=CC=CC=C5)C(F)(F)F)N(C1N)OC(=O)C(F)(F)F)N

DOS

IR

Vibrations