Geometry & MOs

Info

ID:

310104

PubChem CID:

126574420

Reduced:

SN4O4C37H46 (1)

Stoich.:

AB4C4D37E46 (1)

Weight, g/mol:

626.329063

ΔHf, kcal/mol:

-126.9

Dipole, Da:

6.01

IP(EA), eV:

 -8.29(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC6=C(S5)C=C(C=C6)OC)C=C3

DOS

IR

Vibrations