Geometry & MOs

Info

ID:

445706

PubChem CID:

135269005

Reduced:

Cl2N3O5C25H25 (1)

Stoich.:

A2B3C5D25E25 (1)

Weight, g/mol:

579.219235

ΔHf, kcal/mol:

-168.03

Dipole, Da:

5.55

IP(EA), eV:

 -9.5(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

Drug info:

PubChemData

Smile

CN1C2=C(CC(C(=N2)OCCOC3=CC(=CC=C3)Cl)CC4=CC=C(C=C4)Cl)C(=O)N(C1=O)CCO

DOS

IR

Vibrations