Geometry & MOs

Info

ID:

239758

PubChem CID:

93166986

Reduced:

ClSN3O3C26H36 (1)

Stoich.:

ABC3D3E26F36 (1)

Weight, g/mol:

505.216591

ΔHf, kcal/mol:

-131.38

Dipole, Da:

4.62

IP(EA), eV:

 -8.98(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations