Geometry & MOs

Info

ID:

239749

PubChem CID:

93166974

Reduced:

ClSN3O3C27H38 (1)

Stoich.:

ABC3D3E27F38 (1)

Weight, g/mol:

519.232241

ΔHf, kcal/mol:

-142.1

Dipole, Da:

4.66

IP(EA), eV:

 -8.99(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-1-[(2R)-2-methylbutyl]urea

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations