Geometry & MOs

Info

ID:

164314

PubChem CID:

74382827

Reduced:

OCl2F3N5C20H20 (1)

Stoich.:

AB2C3D5E20F20 (1)

Weight, g/mol:

677.319792

ΔHf, kcal/mol:

-131.74

Dipole, Da:

5.89

IP(EA), eV:

 -9.29(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CN1C(=CC(=C1Cl)C(=O)NC(CC2=CC=CC=C2C(F)(F)F)CN)C3=C(C=NN3C)Cl

DOS

IR

Vibrations