Geometry & MOs

Info

ID:

444942

PubChem CID:

135264026

Reduced:

O4N5C26H27 (1)

Stoich.:

A4B5C26D27 (1)

Weight, g/mol:

552.310041

ΔHf, kcal/mol:

-26.5

Dipole, Da:

2.11

IP(EA), eV:

 -8.95(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)OC)C3=CC4=C(CCN(C4)C(=O)C5=NOC=C5)C=C3)C)N=N1

DOS

IR

Vibrations