Geometry & MOs

Info

ID:

239283

PubChem CID:

93166251

Reduced:

ClSN2O4C28H31 (1)

Stoich.:

ABC2D4E28F31 (1)

Weight, g/mol:

526.169306

ΔHf, kcal/mol:

-111.47

Dipole, Da:

3.12

IP(EA), eV:

 -9.12(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations