Geometry & MOs

Info

ID:

444959

PubChem CID:

135264050

Reduced:

O4N5C26H33 (1)

Stoich.:

A4B5C26D33 (1)

Weight, g/mol:

524.278741

ΔHf, kcal/mol:

-120.3

Dipole, Da:

6.25

IP(EA), eV:

 -8.97(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)OC)C3=NC4=C(CCN(C4)C(=O)OC(C)(C)C)C=C3)C)N=N1

DOS

IR

Vibrations