Geometry & MOs

Info

ID:

379036

PubChem CID:

134352117

Reduced:

FN2S7C51H54 (2)

Stoich.:

AB2C7D51E54 (2)

Weight, g/mol:

444.187149

ΔHf, kcal/mol:

185.87

Dipole, Da:

5.62

IP(EA), eV:

 -8.08(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(4R)-6-benzyl-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCCCCCC)CC1=CC=C(S1)C2=CC(=C(C3=NSN=C23)C4=CC=C(S4)C5=CC=C(S5)C6=C7C=C(SC7=C(C8=C6SC(=C8)C9=CC=C(S9)C1=CC=CS1)C1=CC=C(S1)C1=CC=C(S1)C1=C(C=C(C2=NSN=C12)C1=CC=C(S1)CC(CCCCCCCC)CCCCCCCCCC)F)C1=CC=C(S1)C1=CC=CS1)F

DOS

IR

Vibrations