Geometry & MOs

Info

ID:

239585

PubChem CID:

93166744

Reduced:

ClSN2O4C26H27 (1)

Stoich.:

ABC2D4E26F27 (1)

Weight, g/mol:

514.115163

ΔHf, kcal/mol:

-80.94

Dipole, Da:

2.48

IP(EA), eV:

 -8.82(-0.44)

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-(cyclopropylmethyl)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@H]2C3=C(CCN2C(=O)CN(CC4CC4)C(=O)C5=CC=CO5)SC=C3)Cl

DOS

IR

Vibrations