Geometry & MOs

Info

ID:

309623

PubChem CID:

126551073

Reduced:

ClFO2N5H15C19 (1)

Stoich.:

ABC2D5E15F19 (1)

Weight, g/mol:

536.187356

ΔHf, kcal/mol:

-4.27

Dipole, Da:

4.76

IP(EA), eV:

 -9.03(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2OC3=CC(=CN=C3)F)OC4=CN=CC(=C4)C)Cl

DOS

IR

Vibrations