Geometry & MOs

Info

ID:	168232
PubChem CID:	74939073
Reduced:	SN2O3H21C27 (1)
Stoich.:	AB2C3D21E27 (1)
Weight, g/mol:	419.106553
ΔH_f, kcal/mol:	20.76
Dipole, Da:	5.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770594
Charge, e:	-1

Chem-info

IUPAC name:

(4,5-dioxo-1-pyridin-2-yl-2-thiophen-2-ylpyrrolidin-3-ylidene)-(4-propoxyphenyl)methanolate

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2C(=C(C3=CC=CC=C3)[O-])C(=O)C(=O)N2C4=NC5=CC=CC=C5S4

DOS

IR

Vibrations