Geometry & MOs

Info

ID:	137118
PubChem CID:	52153739
Reduced:	SN2O4C25H28 (1)
Stoich.:	AB2C4D25E28 (1)
Weight, g/mol:	452.176979
ΔH_f, kcal/mol:	-73.1
Dipole, Da:	4.93
IP(EA), eV:	-8.77(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-5-oxo-1-(2-piperidin-1-ium-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)[C@@H]2C(=C(C(=O)N2CCN3CCCCC3)O)C(=O)C4=CC=CS4

DOS

IR

Vibrations