Geometry & MOs

Info

ID:	137122
PubChem CID:	52154372
Reduced:	N3O5C21H24 (1)
Stoich.:	A3B5C21D24 (1)
Weight, g/mol:	456.213461
ΔH_f, kcal/mol:	-81.26
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871980
Charge, e:	-1

Chem-info

IUPAC name:

[(2R)-2-(3,4-diethoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-(1,3,5-trimethylpyrazol-4-yl)methanolate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)[C@H]2C(=C(C3=C(N(N=C3C)C)C)[O-])C(=O)C(=O)N2C)OC

DOS

IR

Vibrations