Geometry & MOs

Info

ID:

239903

PubChem CID:

93167173

Reduced:

SN2O3C31H38 (1)

Stoich.:

AB2C3D31E38 (1)

Weight, g/mol:

518.260314

ΔHf, kcal/mol:

-89.39

Dipole, Da:

6.61

IP(EA), eV:

 -8.95(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

CC[C@@H](C)N(CC(=O)N1CCC2=C([C@H]1COC3=CC=C(C=C3)C(C)C)C=CS2)C(=O)CC4=CC=CC=C4

DOS

IR

Vibrations