Geometry & MOs

Info

ID:

239562

PubChem CID:

93166697

Reduced:

ClSN2O3C28H31 (1)

Stoich.:

ABC2D3E28F31 (1)

Weight, g/mol:

524.190042

ΔHf, kcal/mol:

-76.77

Dipole, Da:

3.51

IP(EA), eV:

 -8.76(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@@H]2C3=C(CCN2C(=O)CN(C(=O)C4=CC=CC=C4)C(C)(C)C)SC=C3)Cl

DOS

IR

Vibrations