Geometry & MOs

Info

ID:

42694

PubChem CID:

8149875

Reduced:

ClSN3C14H15 (1)

Stoich.:

ABC3D14E15 (1)

Weight, g/mol:

407.190558

ΔHf, kcal/mol:

93.05

Dipole, Da:

7.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.945375

Charge, e:

 1

Chem-info

IUPAC name:

2-(1H-indol-3-yl)ethyl-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC[NH2+]CC2=C(N=C3N2C=CS3)Cl

DOS

IR

Vibrations