Geometry & MOs

Info

ID:

445716

PubChem CID:

135269077

Reduced:

ClO2N5C26H32 (1)

Stoich.:

AB2C5D26E32 (1)

Weight, g/mol:

468.183127

ΔHf, kcal/mol:

5.41

Dipole, Da:

2.54

IP(EA), eV:

 -8.47(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(3-hydroxypropyl)-1-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

Drug info:

PubChemData

Smile

CCCN(C)/C(=C\CC)/C1=C(N=C(N1CC2=CC=C(C=C2)Cl)OC3=CN=CC(=C3)C)N(C)C=O

DOS

IR

Vibrations