Geometry & MOs

Info

ID:

44923

PubChem CID:

10506548

Reduced:

NSO7C29H31 (1)

Stoich.:

ABC7D29E31 (1)

Weight, g/mol:

537.171576

ΔHf, kcal/mol:

-242.27

Dipole, Da:

5.93

IP(EA), eV:

 -9.0(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diethyl (2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CS[C@H]([C@H](CCC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations