Geometry & MOs

Info

ID:

442745

PubChem CID:

135256081

Reduced:

O2N8H22C23 (1)

Stoich.:

A2B8C22D23 (1)

Weight, g/mol:

513.260071

ΔHf, kcal/mol:

102.56

Dipole, Da:

6.14

IP(EA), eV:

 -9.35(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[6-[[amino-[(Z)-2-amino-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]ethenyl]amino]methyl]pyridin-2-yl]ethyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COCCOCC1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N

DOS

IR

Vibrations