Geometry & MOs

Info

ID:

85567

PubChem CID:

49876948

Reduced:

SCl2N2O2C14H15 (1)

Stoich.:

AB2C2D2E14F15 (1)

Weight, g/mol:

515.094464

ΔHf, kcal/mol:

7.83

Dipole, Da:

4.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750022

Charge, e:

 -1

Chem-info

IUPAC name:

2-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]-6-nitro-4-phenylquinoline;chloride

Drug info:

PubChemData

Smile

C1=COC(=C1)CN=C(N)SCCOC2=CC=C(C=C2)Cl.[Cl-]

DOS

IR

Vibrations