Geometry & MOs

Info

ID:

239723

PubChem CID:

93166943

Reduced:

ClSN3O3C24H32 (1)

Stoich.:

ABC3D3E24F32 (1)

Weight, g/mol:

477.185291

ΔHf, kcal/mol:

-123.37

Dipole, Da:

6.44

IP(EA), eV:

 -9.1(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea

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)NCC

DOS

IR

Vibrations