Geometry & MOs

Info

ID:

239522

PubChem CID:

93166631

Reduced:

ClSN2O3C27H27 (1)

Stoich.:

ABC2D3E27F27 (1)

Weight, g/mol:

512.13367

ΔHf, kcal/mol:

-40.41

Dipole, Da:

4.69

IP(EA), eV:

 -8.62(-0.35)

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-cyclopropyl-2-fluorobenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@@H]2C3=C(CCN2C(=O)CN(C4CC4)C(=O)C5=CC=CC=C5)SC=C3)Cl

DOS

IR

Vibrations