Geometry & MOs

Info

ID:

167633

PubChem CID:

74850500

Reduced:

CoCl2N4O9C10H12 (1)

Stoich.:

AB2C4D9E10F12 (1)

Weight, g/mol:

475.14603

ΔHf, kcal/mol:

-65.03

Dipole, Da:

3.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.853270

Charge, e:

 0

Chem-info

IUPAC name:

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

Drug info:

PubChemData

Smile

CC=NNC(=O)COC1=C(C=C(C=C1)Cl)Cl.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.[Co+2]

DOS

IR

Vibrations