Geometry & MOs

Info

ID:

239705

PubChem CID:

93166920

Reduced:

ClSN3O3C26H36 (1)

Stoich.:

ABC3D3E26F36 (1)

Weight, g/mol:

491.200941

ΔHf, kcal/mol:

-137.86

Dipole, Da:

5.24

IP(EA), eV:

 -8.65(-0.37)

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-(2-methylpropyl)-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@H]2C3=C(CCN2C(=O)CN(CC(C)C)C(=O)NC(C)(C)C)SC=C3)Cl

DOS

IR

Vibrations