Geometry & MOs

Info

ID:	166657
PubChem CID:	74723089
Reduced:	SN2O4H15C23 (1)
Stoich.:	AB2C4D15E23 (1)
Weight, g/mol:	454.186577
ΔH_f, kcal/mol:	3.03
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768868
Charge, e:	-1

Chem-info

IUPAC name:

[2-(2,5-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C3=O)[O-])C(=O)C4=CC=CO4)C5=CC=CC=C5

DOS

IR

Vibrations