Geometry & MOs

Info

ID:	173441
PubChem CID:	75638946
Reduced:	S2N3O5H16C20 (1)
Stoich.:	A2B3C5D16E20 (1)
Weight, g/mol:	469.176347
ΔH_f, kcal/mol:	-35.55
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785981
Charge, e:	-1

Chem-info

IUPAC name:

[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methyl-4-prop-2-enoxyphenyl)methanolate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)N2C(C(=C(C2=O)[O-])C(=O)C3=CC=CS3)C4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations