Geometry & MOs

Info

ID:

82121

PubChem CID:

49855646

Reduced:

O6N7H49C53 (1)

Stoich.:

A6B7C49D53 (1)

Weight, g/mol:

481.038686

ΔHf, kcal/mol:

-88.02

Dipole, Da:

3.06

IP(EA), eV:

 -8.44(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[(E)-[5-(3-chloro-4-methoxyphenyl)-2,4,6-trioxopiperidin-3-ylidene]methyl]phenyl] thiophene-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)N[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=CC4=C(N3)C=C(C=C4)C5=CC6=C(C=C5)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@H]9CCCN9C(=O)C(C1=CC=CC=C1)NC(=O)OC

DOS

IR

Vibrations