Geometry & MOs

Info

ID:

162078

PubChem CID:

57393533

Reduced:

SN2Cl3O6H23C25 (1)

Stoich.:

AB2C3D6E23F25 (1)

Weight, g/mol:

481.222623

ΔHf, kcal/mol:

-207.36

Dipole, Da:

4.03

IP(EA), eV:

 -9.38(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations