Geometry & MOs

Info

ID:

42545

PubChem CID:

8149687

Reduced:

SN3O3C17H22 (1)

Stoich.:

AB3C3D17E22 (1)

Weight, g/mol:

387.117211

ΔHf, kcal/mol:

-64.89

Dipole, Da:

8.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.797612

Charge, e:

 0

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-[(3-chlorophenyl)methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CNC2=[NH+]C=C(C=C2)S(=O)(=O)N3CCCC3

DOS

IR

Vibrations