Geometry & MOs

Info

ID:

239510

PubChem CID:

93166607

Reduced:

ClSN2O3C28H31 (1)

Stoich.:

ABC2D3E28F31 (1)

Weight, g/mol:

510.174392

ΔHf, kcal/mol:

-81.16

Dipole, Da:

4.32

IP(EA), eV:

 -9.04(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)N(CC(=O)N1CCC2=C([C@@H]1COC3=CC(=C(C=C3)Cl)C)C=CS2)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations