Geometry & MOs

Info

ID:

375597

PubChem CID:

134214067

Reduced:

ON6C19H20 (1)

Stoich.:

AB6C19D20 (1)

Weight, g/mol:

573.056764

ΔHf, kcal/mol:

55.0

Dipole, Da:

7.72

IP(EA), eV:

 -9.16(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[(2S)-1-[[(6E)-6-[2-methyl-4,6-bis(sulfanylidene)-1H-pyrimidin-5-ylidene]-1H-pyrimidin-4-yl]amino]propan-2-yl]-N-[tris(sulfanyl)methyl]quinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)C2=CC(=NC=N2)NCCC3=CN=CC4=C3OCCN4

DOS

IR

Vibrations