Geometry & MOs

Info

ID:	166733
PubChem CID:	74726892
Reduced:	SN2O5H23C25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	473.171262
ΔH_f, kcal/mol:	-75.31
Dipole, Da:	10.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909179
Charge, e:	-1

Chem-info

IUPAC name:

[2-(2,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C2C(=C(C3=CC=C(C=C3)C)[O-])C(=O)C(=O)N2C4=NC(=C(S4)C)C)O

DOS

IR

Vibrations