Geometry & MOs

Info

ID:	337652
PubChem CID:	127258275
Reduced:	NO8C24H35 (1)
Stoich.:	AB8C24D35 (1)
Weight, g/mol:	453.236267
ΔH_f, kcal/mol:	-332.3
Dipole, Da:	2.3
IP(EA), eV:	-9.01(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

CCCOCC1=C(C=CC(=C1)C(=O)CC)OCC(CN2CCCC2)O.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations