Geometry & MOs

Info

ID:

133981

PubChem CID:

51621137

Reduced:

FON4C20H22 (1)

Stoich.:

ABC4D20E22 (1)

Weight, g/mol:

473.191918

ΔHf, kcal/mol:

7.19

Dipole, Da:

4.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.978878

Charge, e:

 0

Chem-info

IUPAC name:

7-[[4-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)CC(=O)NC3=CC(=CC=C3)F

DOS

IR

Vibrations