Geometry & MOs

Info

ID:

298656

PubChem CID:

117653592

Reduced:

SN8O10C51H62 (1)

Stoich.:

AB8C10D51E62 (1)

Weight, g/mol:

486.176642

ΔHf, kcal/mol:

-290.74

Dipole, Da:

3.72

IP(EA), eV:

 -8.46(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)C2CCN(CC2)C(=O)C3=CN=C(C=C3)C(=O)NC4CCN(CC4)CC5=CC=C(C=C5)NC(=O)C6(COCCOCCOCCNC(=O)CCCCO6)C7=C8C(=CS7)NC=N8

DOS

IR

Vibrations