Geometry & MOs

Info

ID:

239596

PubChem CID:

93166767

Reduced:

ClSN2O4C27H31 (1)

Stoich.:

ABC2D4E27F31 (1)

Weight, g/mol:

462.174392

ΔHf, kcal/mol:

-107.71

Dipole, Da:

9.61

IP(EA), eV:

 -8.57(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@@H]2C3=C(CCN2C(=O)CN(CCC(C)C)C(=O)C4=CC=CO4)SC=C3)Cl

DOS

IR

Vibrations