Geometry & MOs

Info

ID:

221744

PubChem CID:

85286099

Reduced:

SN2O5H32C37 (1)

Stoich.:

AB2C5D32E37 (1)

Weight, g/mol:

624.30939

ΔHf, kcal/mol:

-52.66

Dipole, Da:

4.22

IP(EA), eV:

 -8.99(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-[(3-methoxyphenyl)methyl]-4,4a,5,6,7,8a,9,9a-octahydro-3aH-imidazo[4,5-g]quinazolin-8-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COC(=O)C2=C3CC(C3SC4N2C(=O)C4NC(=O)CC5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations