Geometry & MOs

Info

ID:

239720

PubChem CID:

93166938

Reduced:

ClSN3O3C24H32 (1)

Stoich.:

ABC3D3E24F32 (1)

Weight, g/mol:

505.216591

ΔHf, kcal/mol:

-127.38

Dipole, Da:

4.8

IP(EA), eV:

 -8.74(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations