Geometry & MOs

Info

ID:

239515

PubChem CID:

93166621

Reduced:

ClSN2O3C29H33 (1)

Stoich.:

ABC2D3E29F33 (1)

Weight, g/mol:

524.190042

ΔHf, kcal/mol:

-86.41

Dipole, Da:

4.29

IP(EA), eV:

 -9.02(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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=C4C

DOS

IR

Vibrations