Geometry & MOs

Info

ID:	337651
PubChem CID:	127258274
Reduced:	SN3O5C27H33 (1)
Stoich.:	AB3C5D27E33 (1)
Weight, g/mol:	465.236267
ΔH_f, kcal/mol:	-153.19
Dipole, Da:	3.02
IP(EA), eV:	-8.1(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-3-(propoxymethyl)phenyl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations