Geometry & MOs

Info

ID:

166849

PubChem CID:

74743974

Reduced:

N4O7H13C22 (1)

Stoich.:

A4B7C13D22 (1)

Weight, g/mol:

501.202562

ΔHf, kcal/mol:

19.28

Dipole, Da:

4.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768647

Charge, e:

 -1

Chem-info

IUPAC name:

[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)N2C(C(=C(C3=CC=C(C=C3)[N+](=O)[O-])[O-])C(=O)C2=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations