Geometry & MOs

Info

ID:

132687

PubChem CID:

51401550

Reduced:

SN4O4C13H13 (1)

Stoich.:

AB4C4D13E13 (1)

Weight, g/mol:

305.034451

ΔHf, kcal/mol:

-32.41

Dipole, Da:

2.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.892123

Charge, e:

 -1

Chem-info

IUPAC name:

3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC(=CN=N2)[O-]

DOS

IR

Vibrations