Geometry & MOs

Info

ID:

444917

PubChem CID:

135263929

Reduced:

FO3N4C31H31 (1)

Stoich.:

AB3C4D31E31 (1)

Weight, g/mol:

543.245724

ΔHf, kcal/mol:

-84.72

Dipole, Da:

2.63

IP(EA), eV:

 -9.18(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(C[C@H]5CC[C@@H]4N5C(=O)C6=C(C=CC(=C6)C)F)C=C3)C)N=N1

DOS

IR

Vibrations