Geometry & MOs

Info

ID:

430516

PubChem CID:

135170582

Reduced:

CaS2N4O5C54H54 (1)

Stoich.:

AB2C4D5E54F54 (1)

Weight, g/mol:

902.353563

ΔHf, kcal/mol:

44.52

Dipole, Da:

7.33

IP(EA), eV:

 -4.9(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate

Drug info:

PubChemData

Smile

CC#C[C@@H](CC(=O)OC(=O)CC(C#CC)C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN3CCC4=C(C3)N=C(S4)C)C5=CC=C(C=C5)OCC6=CC=CC(=C6)CN7CCC8=C(C7)N=C(S8)C.[Ca]

DOS

IR

Vibrations