Geometry & MOs

Info

ID:

120699

PubChem CID:

50740599

Reduced:

N3O3H21C23 (1)

Stoich.:

A3B3C21D23 (1)

Weight, g/mol:

532.13359

ΔHf, kcal/mol:

-40.31

Dipole, Da:

4.07

IP(EA), eV:

 -9.21(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(E)-(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-4-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3H-1,3-thiazol-2-one

Drug info:

PubChemData

Smile

C1C2C=CC1C3C2C(=O)N(C3=O)C(CC(=O)NC4=CN=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations