Geometry & MOs

Info

ID:

88742

PubChem CID:

49956469

Reduced:

ClFSN3C14H16 (1)

Stoich.:

ABCD3E14F16 (1)

Weight, g/mol:

338.109386

ΔHf, kcal/mol:

44.49

Dipole, Da:

2.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750024

Charge, e:

 -1

Chem-info

IUPAC name:

N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

C1=CN=C(N=C1)SCCCNCC2=CC=C(C=C2)F.[Cl-]

DOS

IR

Vibrations