Geometry & MOs

Info

ID:

436820

PubChem CID:

135211906

Reduced:

ClO2N6C32H41 (1)

Stoich.:

AB2C6D32E41 (1)

Weight, g/mol:

592.316189

ΔHf, kcal/mol:

-31.8

Dipole, Da:

4.88

IP(EA), eV:

 -8.79(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C(=C(N=C1Cl)CO)C2=CC3=C(CN(CC3)C4=NC=CC(=N4)N5CCOCC5)C=C2)N6CCC(CC6)(C)C

DOS

IR

Vibrations