Geometry & MOs

Info

ID:

436812

PubChem CID:

135211820

Reduced:

O3N6C35H46 (1)

Stoich.:

A3B6C35D46 (1)

Weight, g/mol:

568.235352

ΔHf, kcal/mol:

-95.23

Dipole, Da:

4.1

IP(EA), eV:

 -8.93(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)N3CCC4=C(C3)C=CC(=C4)C5=C(C(=C(N=C5C)C)CC(=O)O)N6CCC(CC6)(C)C

DOS

IR

Vibrations