Geometry & MOs

Info

ID:

239568

PubChem CID:

93166707

Reduced:

ClSN2O3C29H33 (1)

Stoich.:

ABC2D3E29F33 (1)

Weight, g/mol:

514.169306

ΔHf, kcal/mol:

-90.88

Dipole, Da:

2.85

IP(EA), eV:

 -8.95(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)N(CC(=O)N2CCC3=C([C@@H]2COC4=CC(=C(C=C4)Cl)C)C=CS3)C(C)(C)C

DOS

IR

Vibrations