Geometry & MOs

Info

ID:

321417

PubChem CID:

126665978

Reduced:

ClN3O4H20C23 (1)

Stoich.:

AB3C4D20E23 (1)

Weight, g/mol:

570.200251

ΔHf, kcal/mol:

-6.1

Dipole, Da:

1.9

IP(EA), eV:

 -8.47(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,4-dioxo-1H-pyrimidin-3-yl)propyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2=NN(C(=O)C3=C2ON=C3C4CC4)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations