Geometry & MOs

Info

ID:

68086

PubChem CID:

46507733

Reduced:

N4O5H24C28 (1)

Stoich.:

A4B5C24D28 (1)

Weight, g/mol:

523.204196

ΔHf, kcal/mol:

-54.37

Dipole, Da:

4.09

IP(EA), eV:

 -8.34(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3C(=CC2=O)C4=NC(=NO4)C5=CC=C(C=C5)OC

DOS

IR

Vibrations