Geometry & MOs

Info

ID:

239752

PubChem CID:

93166979

Reduced:

ClSN3O3C25H34 (1)

Stoich.:

ABC3D3E25F34 (1)

Weight, g/mol:

491.200941

ΔHf, kcal/mol:

-121.99

Dipole, Da:

4.71

IP(EA), eV:

 -8.84(-0.39)

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]-3-ethyl-1-[(2S)-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)NCC

DOS

IR

Vibrations