Geometry & MOs

Info

ID:

239754

PubChem CID:

93166981

Reduced:

ClSN3O3C26H36 (1)

Stoich.:

ABC3D3E26F36 (1)

Weight, g/mol:

505.216591

ΔHf, kcal/mol:

-129.92

Dipole, Da:

5.23

IP(EA), eV:

 -9.06(-0.52)

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-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)NC(C)C

DOS

IR

Vibrations