Geometry & MOs

Info

ID:

429694

PubChem CID:

135169745

Reduced:

O2F3N9H16C23 (1)

Stoich.:

A2B3C9D16E23 (1)

Weight, g/mol:

576.124813

ΔHf, kcal/mol:

-27.39

Dipole, Da:

2.92

IP(EA), eV:

 -8.72(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (Z)-3-amino-2-[amino-[3-chloro-5-[[1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridin-2-yl]amino]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C(=N1)N2NCC=N2)C#N)NC(=O)C3=C(N(N=C3)C4=CC=CC5=C4C=CNC5=O)C(F)(F)F

DOS

IR

Vibrations