Geometry & MOs

Info

ID:

444895

PubChem CID:

135263887

Reduced:

O3N4C31H34 (1)

Stoich.:

A3B4C31D34 (1)

Weight, g/mol:

542.250475

ΔHf, kcal/mol:

-49.76

Dipole, Da:

11.66

IP(EA), eV:

 -8.9(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@@H](CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC(=C(C(=C5)C)C)C)C=C3)C)N=N1

DOS

IR

Vibrations