Geometry & MOs

Info

ID:

239753

PubChem CID:

93166980

Reduced:

ClSN3O3C25H34 (1)

Stoich.:

ABC3D3E25F34 (1)

Weight, g/mol:

505.216591

ΔHf, kcal/mol:

-114.22

Dipole, Da:

3.27

IP(EA), eV:

 -9.11(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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