Geometry & MOs

Info

ID:

444952

PubChem CID:

135264039

Reduced:

SCl2N2O3H46C52 (1)

Stoich.:

AB2C2D3E46F52 (1)

Weight, g/mol:

496.247441

ΔHf, kcal/mol:

38.81

Dipole, Da:

5.58

IP(EA), eV:

 -8.81(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1[C@H](CCSCCC(=O)OC2CC2)C3=CC(=C(C=C3)C4=CC=CC(=C4)/C=C/C5=NC6=C(C=CC(=C6)Cl)C=C5)/C=C/C7=NC8=C(C=CC(=C8)Cl)C=C7)O

DOS

IR

Vibrations