Geometry & MOs

Info

ID:

436833

PubChem CID:

135212074

Reduced:

O3N9C19H25 (1)

Stoich.:

A3B9C19D25 (1)

Weight, g/mol:

589.30712

ΔHf, kcal/mol:

66.38

Dipole, Da:

11.8

IP(EA), eV:

 -9.8(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-oxo-1H-pyridin-3-yl]acetate

Drug info:

PubChemData

Smile

C[C@@H](CC1CCC(CC1)NCC2=NN=C(C=C2)N3C=NN=N3)N(C4=CC(=O)OC4)N=O

DOS

IR

Vibrations