Geometry & MOs

Info

ID:

239532

PubChem CID:

93166645

Reduced:

ClSN2O4C25H33 (1)

Stoich.:

ABC2D4E25F33 (1)

Weight, g/mol:

506.200606

ΔHf, kcal/mol:

-158.49

Dipole, Da:

4.59

IP(EA), eV:

 -8.72(-0.16)

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-(3-methoxypropyl)-3-methylbutanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations