Geometry & MOs

Info

ID:

190662

PubChem CID:

78037024

Reduced:

ClN3O4C34H40 (1)

Stoich.:

AB3C4D34E40 (1)

Weight, g/mol:

705.166499

ΔHf, kcal/mol:

-92.1

Dipole, Da:

4.61

IP(EA), eV:

 -8.82(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

6,7-dichloro-2-[1-(3,5-dimethylpyrazol-1-yl)-2-[2-methoxy-5-(sulfinatoamino)anilino]-2-oxoethyl]-3-(4-ethoxycarbonylphenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazoline

Drug info:

PubChemData

Smile

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC=C3C4=C(COC5=C3C=C(C=C5)OCCN6CCOCC6)N=CC=C4

DOS

IR

Vibrations