Geometry & MOs

Info

ID:

239500

PubChem CID:

93166590

Reduced:

ClSN2O4C28H31 (1)

Stoich.:

ABC2D4E28F31 (1)

Weight, g/mol:

448.158742

ΔHf, kcal/mol:

-120.69

Dipole, Da:

3.17

IP(EA), eV:

 -8.73(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@H]2C3=C(CCN2C(=O)CN(C(C)C)C(=O)C4=CC(=CC=C4)OC)SC=C3)Cl

DOS

IR

Vibrations