Geometry & MOs

Info

ID:

436826

PubChem CID:

135212022

Reduced:

O3N6C35H46 (1)

Stoich.:

A3B6C35D46 (1)

Weight, g/mol:

583.363474

ΔHf, kcal/mol:

-94.35

Dipole, Da:

6.22

IP(EA), eV:

 -8.82(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CC(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