Geometry & MOs

Info

ID:

335783

PubChem CID:

127254645

Reduced:

CoCl2O2N4S4H22C30 (1)

Stoich.:

AB2C2D4E4F22G30 (1)

Weight, g/mol:

435.100125

ΔHf, kcal/mol:

258.13

Dipole, Da:

42.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.290657

Charge, e:

 0

Chem-info

IUPAC name:

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N=C(C2=NC3=CC=CC=C3S2)[S-].COC1=CC=C(C=C1)N=C(C2=NC3=CC=CC=C3S2)[S-].[Cl-].[Cl-].[Co+2]

DOS

IR

Vibrations