Geometry & MOs

Info

ID:

430513

PubChem CID:

135170579

Reduced:

CaN2S2O5C56H56 (1)

Stoich.:

AB2C2D5E56F56 (1)

Weight, g/mol:

900.363065

ΔHf, kcal/mol:

11.74

Dipole, Da:

4.3

IP(EA), eV:

 -4.84(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-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)C=C(S4)C)C5=CC=C(C=C5)OCC6=CC=CC(=C6)CN7CCC8=C(C7)C=C(S8)C.[Ca]

DOS

IR

Vibrations