Geometry & MOs

Info

ID:

239716

PubChem CID:

93166932

Reduced:

ClSN3O4C26H30 (1)

Stoich.:

ABC3D4E26F30 (1)

Weight, g/mol:

491.200941

ΔHf, kcal/mol:

-110.58

Dipole, Da:

4.52

IP(EA), eV:

 -8.79(-0.38)

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-propan-2-ylurea

Drug info:

PubChemData

Smile

CCCNC(=O)N(CC1=CC=CO1)CC(=O)N2CCC3=C([C@H]2COC4=CC(=C(C=C4)Cl)C)C=CS3

DOS

IR

Vibrations