Geometry & MOs

Info

ID:	137114
PubChem CID:	52153517
Reduced:	SN2O3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	426.161329
ΔH_f, kcal/mol:	-46.77
Dipole, Da:	17.75
IP(EA), eV:	-8.06(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(3-ethoxyphenyl)-5-oxo-1-(2-pyrrolidin-1-ium-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2C(=C(C(=O)N2CC[NH+]3CCCC3)[O-])C(=O)C4=CC=CS4

DOS

IR

Vibrations