Geometry & MOs

Info

ID:

239721

PubChem CID:

93166940

Reduced:

ClSN3O3C26H36 (1)

Stoich.:

ABC3D3E26F36 (1)

Weight, g/mol:

505.216591

ΔHf, kcal/mol:

-138.24

Dipole, Da:

4.33

IP(EA), eV:

 -9.0(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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)NC(C)(C)C

DOS

IR

Vibrations